Search results for: perovskite type catalysts

Authors: Y. Benmalem , A. Abbad, W. Benstaali, T. Lantri

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Density functional theory is used to investigate the.the structural, electronic, and magnetic properties of the cubic anti-perovskites InNNi3 and ZnNNi3. The structure of antiperovskite also called (perovskite-inverse) identical to the perovskite structure of the general formula ABX3, where A is a main group (III–V) element or a metallic element, B is carbon or nitrogen, and X is a transition metal, displays a wide range of interesting physical properties, such as giant magnetoresistance. Elastic and electronic properties were determined using generalized gradient approximation (GGA), and local spin density approximation (LSDA) approaches, ), as implemented in the Wien2k computer package. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The studies of these compounds have confirmed the effectiveness of the two approximations and the ground-state properties are in good agreement with experimental data and theoretical results available.

Keywords: anti-perovskites, elastic anisotropy, electronic band structure, first-principles calculations

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Authors: N. Stoeva, I. Spassova, R. Nickolov, M. Khristova

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Exhaust gases from stationary and mobile combustion sources contain nitrogen oxides that cause a variety of environmentally harmful effects. The most common approach of their elimination is the catalytic reaction in the exhaust using various reduction agents such as NH3, CO and hydrocarbons. Transition metals (Co, Ni, Cu, etc.) are the most widely used as active components for deposition on various supports. However, since the interaction between different catalyst components have been extensively studied in different types of reaction systems, the possible cooperation between active components and the support material and the underlying mechanisms have not been thoroughly investigated. The support structure may affect how these materials maintain an active phase. The objective is to investigate the addition of carbonaceous materials with different nature and texture characteristics on the properties of the resulting silica-carbon support and how it influences of the catalytic properties of the supported copper and cobalt catalysts for reduction of NO with CO. The versatility of the physico-chemical properties of the composites and the supported copper and cobalt catalysts are discussed with an emphasis on the relationship of the properties with the catalytic performance. The catalysts were prepared by sol-gel process and were characterized by XRD, XPS, AAS and BET analysis. The catalytic experiments were carried out in catalytic flow apparatus with isothermal flow reactor in the temperature range 20–300оС. After the catalytic test temperature-programmed desorption (TPD) was carried out. The transient response method was used to study the interaction of the gas phase with the catalyst surface. The role of the interaction between the support and the active phase on the catalyst’s activity in the studied reaction was discussed. We suppose the carbon particles with small sizes to participate in the formation of the active sites for the reduction of NO with CO along with their effect on the kind of deposited metal oxide phase. The existence of micropore texture for some of composites also influences by mass-transfer limitations.

Keywords: catalysts, no reduction, composites, bet analysis

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Authors: Yaseen Muhammad, Zhenxia Zhao, Zhangfa Tong

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A key problem with hydrodesulfurization (HDS) process of fuel oils is the application of severe operating conditions. In this study, we proposed the catalytic HDS of dibenzothiophene (DBT) integrated with ionic liquids (ILs) application at mild temperature and pressure over low loaded (0.5 wt.%) Pd promoted Co-Mo@Al₂O₃ and Ni-Mo@Al₂O₃ catalysts. Among the thirteen ILs tested, [BMIM]BF₄, [(CH₃)₄N]Cl, [EMIM]AlCl₄, and [(C₈H₁₇)(C₃H₇)₃P]Br enhanced the catalytic HDS efficiency while the latest ranked the top of activity list as confirmed by DFT studies as well. Experimental results revealed that Pd incorporation greatly enhanced the HDS activity of classical Co or Ni based catalysts. At mild optimized experimental conditions of 1 MPa H₂ pressure, 120 oC, IL:oil ratio of 1:3 and 4 h reaction time, the % DBT conversion (21 %) by Ni-Mo@Al₂O₃ was enhanced to 69 % (over Pd-Ni-Mo@ Al₂O₃) using [(C₈H₁₇) (C₃H₇)₃P]Br. The fresh and spent catalysts were characterized for textural properties using XPS, SEM, EDX, XRD and BET surface area techniques. An overall catalytic HDS activity followed the order of: Pd-Ni-Mo@Al₂O₃ > Pd-Co-Mo@Al₂O₃ > Ni-Mo@Al₂O₃ > Co-Mo@Al₂O₃. [(C₈H₁₇) (C₃H₇)₃P]Br.could be recycled four times with minimal decrease in HDS activity. Reaction products were analyzed by GC-MS which helped in proposing reaction mechanism for the IL coupled HDS process. The present approach attributed to its cost-effective nature, ease of operation with less mechanical requirements in terms of mild operating conditions, and high efficiency could be deemed as an alternative approach for the HDS of DBT on industrial level applications.

Keywords: DFT simulation, GC-MS and reaction mechanism, Ionic liquid coupled HDS of DBT, low Pd loaded catalyst, mild operating condition

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Authors: Reza Vakili, Xiaolei Fan, Alex Walton

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The first near ambient pressure (NAP)-XPS study of CO oxidation over Pt nanoparticles (NPs) incorporated into Zr-based UiO (UiO for Universitetet i Oslo) MOFs was carried out. For this purpose, the MOF-based Catalysts were prepared by wetness impregnation (WI-PtNPs@UiO-67) and linker design (LD-PtNPs@UiO-67) methods along with PtNPs@ZrO₂ as the control catalyst. Firstly, the as-synthesized catalysts were reduced in situ prior to the operando XPS analysis. The existence of Pt(II) species was proved in UiO-67 by observing Pt 4f core level peaks at a high binding energy of 72.6 ± 0.1 eV. However, by heating the WI-PtNPs@UiO-67 catalyst in situ to 200 °C under vacuum, the higher BE components disappear, leaving only the metallic Pt 4f doublet, confirming the formation of Pt NPs. The complete reduction of LD-PtNPs@UiO-67 is achieved at 250 °C and 1 mbar H₂. To understand the chemical state of Pt NPs in UiO-67 during catalytic turnover, we analyzed the Pt 4f region using operando NAP-XPS in the temperature-programmed measurements (100-260 °C) with reference to PtNPs@ZrO₂ catalyst. CO conversion during NAP-XPS experiments with the stoichiometric mixture shows that LD-PtNPs@UiO-67 has a better CO turnover frequency (TOF, 0.066 s⁻¹ at 260 °C) than the other two (ca. 0.055 s⁻¹). Pt 4f peaks only show one chemical species present at all temperatures, but the core level BE shifts change as a function of reaction temperature, i.e., Pt 4f peak from 71.8 eV at T < 200 °C to 71.2 eV at T > 200 °C. As this higher BE state of 71.8 eV was not observed after in situ reductions of the catalysts and only once the CO/O₂ mixture was introduced, we attribute it to the surface saturation of Pt NPs with adsorbed CO. In general, the quantitative analysis of Pt 4f data from the operando NAP-XPS experiments shows that the surface chemistry of the Pt active phase in the two PtNPs@UiO-67 catalysts is the same, comparable to that of PtNPs@ZrO₂. The observed difference in the catalytic activity can be attributed to the particle sizes of Pt NPs, as well as the dispersion of active phase in the support, which are different in the three catalysts.

Keywords: CO oxidation, heterogeneous catalysis, MOFs, Metal Organic Frameworks, NAP-XPS, Near Ambient Pressure X-ray Photoelectron Spectroscopy

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Authors: I. Ben Kaddour, S. Larbaoui

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Since their first synthesis, the Silicoaluminophosphates materials have proved their efficiency as a good adsorbent and catalyst in several environmental and energetic applications. In this work, the photocatalytic hydrogen production from water splitting reactions has been conducted under visible radiations in the presence of a series of iron and/or titanium-containing microporous silico-alumino-phosphates materials synthesized by hydrothermal method, using triethylamine as an organic structuring agent to obtain the AFI structure type. These photo-catalysts were then characterized by various physicochemical methods to determine their structural, textural and morphological properties such as X-ray diffraction (XRD), Fourier transformed infrared spectroscopy (FTIR), scanning electron microscopy (SEM) coupled with X rays microanalysis, nitrogen adsorption measurements, UV-visible diffuse reflectance spectroscopy (UV-Vis-DRS), and X-rays photoelectron spectroscopy (XPS) and the analysis revealed that these materials have significant photocatalytic properties. The hydrogen production process has been followed by photoelectrochemical characterization (PEC). The results showed that hydrogen is the only gas produced, and the reaction takes place in the conduction band where water is reduced to hydrogen. The electron recombination has also been avoided, as holes are entrapped using hole scavengers. In addition, these catalysts have been shown to remain stable during reuse for up to five cycles.

Keywords: photocatalysis, SAPO-5, hydrothermal synthesis, hydrogen production

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Authors: Jian Huang, Weixin Qian, Haitao Zhang, Weiyong Ying

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Cobalt-gadolinium catalyst for Fischer-Tropsch synthesis was prepared by impregnation method with commercial silica gel, and its texture properties were characterized by BET, XRD, and TPR. The catalytic performance of the catalyst was tested in a fixed bed reactor. The results showed that the addition of gadolinium to the cobalt catalyst might decrease the size of cobalt particles, and increased the dispersion of catalytic active cobalt phases. The carbon number distributions for the catalysts was calculated by ASF equation.

Keywords: Fischer-Tropsch synthesis, cobalt-based catalysts, gadolinium, carbon number distributions

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Authors: Martin C. Eze, Gao Min

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Lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI) dopant is beneficial in improving the properties of 2,2′,7,7′-Tetrakis (N, N-di-p-methoxyphenylamino)-9,9′-spiro-bifluorene (Spiro-OMETAD) transport layer used in perovskite solar cells (PSCs). Properties such as electrical conductivity, band energy mismatch, and refractive index of Spiro-OMETAD layers are believed to play key roles in PSCs performance but only the dependence of electrical conductivity on Li-TFSI doping has been extensively studied. In this work, the effect of Li-TFSI doping level on highest occupied molecular orbital (HOMO) energy, electrical conductivity, and refractive index of Spiro-OMETAD film and PSC performance was demonstrated. The Spiro-OMETAD films were spin-coated at 4000 rpm for 30 seconds from solutions containing 73.4 mM of Spiro-OMeTAD, 23.6 mM of 4-tert-butylpyridine, 7.6 mM of tris(2-(1H-pyrazol-1-yl)-4-tert-butylpyridine) cobalt(III) tri[bis(trifluoromethane) sulfonimide] (FK209) dopant and Li-TFSI dopant varying from 37 to 62 mM in 1 ml of chlorobenzene. From ultraviolet photoelectron spectroscopy (UPS), ellipsometry, and 4-probe studies, the results show that films deposition from Spiro-OMETAD solution doped with 40 mM of Li-TFSI shows the highest electrical conductivity of 6.35×10-6 S/cm, the refractive index of 1.87 at 632.32 nm, HOMO energy of -5.22 eV and the lowest HOMO energy mismatch of 0.21 eV compared to HOMO energy of perovskite layer. The PSCs fabricated show the best power conversion efficiency, open-circuit voltage, and fill factor of 17.10 %, 1.1 V, and 70.12%, respectively, for devices based on Spiro-OMETAD solution doped with 40 mM of Li-TFSI. This study demonstrates that the optimum Spiro-OMETAD/ Li-TFSI doping ratio of 1.84 is the optimum doping level for Spiro-OMETAD layer preparation.

Keywords: electrical conductivity, homo energy mismatch, lithium bis(trifluoromethanesulfonyl)imide, power conversion efficiency, refractive index

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Authors: Edwin Oviedo, Carlos Linares, Philippe Ayrault, Sylvette Brunet

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Nowadays, light conventional crude oils are going down. Therefore, the exploitation of heavy crude oils has been increasing. Hence, a major quantity of refractory sulfur compounds such as dibenzothiophene (DBT) should be removed. Many efforts have been carried out to modify hydrotreatment typical supports in order to increase hydrodesulfurization (HDS) reactions. The present work shows the synthesis of tertiaries MgFeAl(0.16), MgFeAl(0.32), CoFeAl, ZnFeAl hydrotalcites, as supports of CoMo based catalysts, where 0.16 and 0.32 are the Fe3+/Al3+ molar ratio. Solids were characterized by different techniques (XRD, CO2-TPD, H2-TPR, FT-IR, BET, Chemical Analysis and HRTEM) and tested in the DBT HDS reaction. The reactions conditions were: Temp=325°C, P=40 Bar, H2/feed=475. Results show that the catalysts CoMo/MgFeAl(0.16) and CoMo/MgFeAl(0.32), which were the most basics, reduced the sulfur content from 500ppm to less than 1 ppm, increasing the cyclohexylbenzene content, i.e. presented a higher selective toward the HYD pathway than reference catalyst CoMo/γ- Al2O3. This is suitable for improving the fuel quality due to the increase of the cetane number. These catalysts were also more active to the HDS reaction increasing the direct desulfurization (DDS) way and presented a good stability. It is advantageous when the gas oil centane number should be improved. Cobalt, iron or zinc species inside support could avoid the Co and Mo dispersion or form spinel species which could be less active to hydrodesulfuration reactions, while hydrotalcites containing Mg increases the HDS activity probably due to improved Co/Mo ratio.

Keywords: catalyst, cetane number, dibenzothiophene, diesel, hydrodesulfurization, hydrotreatment, MoS2

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Authors: B. M. Patil

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Calcium Zirconate (CaZrO3) has high protonic conductivities at elevated temperature in water or hydrogen atmosphere. Undoped calcium zirconate acts as a p-type semiconductor in air. In this paper, we reported synthesis of CaZrO3 nanoparticles via modified molecular precursor method. The precursor calcium zirconium oxalate (CZO) was synthesized by exchange reaction between freshly generated aqueous solution of sodium zirconyl oxalate and calcium acetate at room temperature. The controlled pyrolysis of CZO in air at 700°C for one hour resulted in the formation nanocrystalline CaZrO3 powder. CaZrO3 obtained by the present method was characterized by Simultaneous thermogravimetry and differential thermogravimetry (TG-DTA), X-ray diffraction (XRD), infra-red spectroscopy and transmission electron microscopy (TEM). The pellets of synthesized CaZrO3 fabricated, sintered at 1000°C for 5 hr and tested as sensors for NO2 and NH3 gases.

Keywords: CaZrO3, CZO, NO2, NH3

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Authors: Ana M. Antolín, Sandra Contreras, Francesc Medina, Didier Tichit

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Introduction: High levels of nitrates (> 50 ppm NO3-) in drinking water are potentially risky to human health. In the recent years, the trend of nitrate concentration in groundwater is rising in the EU and other countries. Conventional catalytic nitrate reduction processes into N2 and H2O lead to some toxic intermediates and by-products, such as NO2-, NH4+, and NOx gases. Alternatively, photocatalytic nitrate removal using solar irradiation and heterogeneous catalysts is a very promising and ecofriendly technique. It has been scarcely performed and more research on highly efficient catalysts is still needed. In this work, different nanocatalysts supported on Aeroxide Titania P25 (P25) have been prepared varying: 0.5-4 % wt. Ag); Pt (2, 4 % wt.); Pt precursor (H2PtCl6/K2PtCl6); and impregnation order of both metals. Pt was chosen in order to increase the selectivity to N2 and decrease that to NO2-. Catalysts were characterized by nitrogen physisorption, X-Ray diffraction, UV-visible spectroscopy, TEM and X Ray-Photoelectron Spectroscopy. The aim was to determine the influence of the composition and the preparation method of the catalysts on the conversion and selectivity in the nitrate reduction, as well as going through an overall and better understanding of the process. Nanocatalysts synthesis: For the mono and bimetallic catalysts preparation, wise-drop wetness impregnation of the precursors (AgNO3, H2PtCl6, K2PtCl6) followed by a reduction step (NaBH4) was used to obtain the metal colloids. Results and conclusions: Denitration experiments were performed in a 350 mL PTFE batch reactor under inert standard operational conditions, ultraviolet irradiations (λ=254 nm (UV-C); λ=365 nm (UV-A)), and presence/absence of hydrogen gas as a reducing agent, contrary to most studies using oxalic or formic acid. Samples were analyzed by Ionic Chromatography. Blank experiments using respectively P25 (dark conditions), hydrogen only and UV irradiations without hydrogen demonstrated a clear influence of the presence of hydrogen on nitrate reduction. Also, they demonstrated that UV irradiation increased the selectivity to N2. Interestingly, the best activity was obtained under ultraviolet lamps, especially at a closer wavelength to visible light irradiation (λ = 365 nm) and H2. 2% Ag/P25 leaded to the highest NO3- conversion among the monometallic catalysts. However, nitrite quantities have to be diminished. On the other hand, practically no nitrate conversion was observed with the monometallics based on Pt/P25. Therefore, the amount of 2% Ag was chosen for the bimetallic catalysts. Regarding the bimetallic catalysts, it is observed that the metal impregnation order, amount and Pt precursor highly affects the results. Higher selectivity to the desirable N2 gas is obtained when Pt was firstly added, especially with K2PtCl6 as Pt precursor. This suggests that when Pt is secondly added, it covers the Ag particles, which are the most active in this reaction. It could be concluded that Ag allows the nitrate reduction step to nitrite, and Pt the nitrite reduction step toward the desirable N2 gas.

Keywords: heterogeneous catalysis, hydrogenation, nanocatalyst, nitrate removal, photocatalysis

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Authors: Merouani Djilali Redha, F. Abdelmalek, A. A. Addou

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Advanced oxidation processes (AOPs) utilizing Homogenous photocatalysis (Fenton and photo-Fenton reactions), and Heterogeneous photocatalyse (TiO2 and ZnO) were investigated for the degradation of commercial azo dye ‘Orange G’ wastewater. Fenton and photo-Fenton experimental conditions were: Hydrogen peroxide concentration (10-2 M), Ferrous ions concentration (5.10-4 M), pH (2.8 – 3), UV lamp power (6 watt). Adding more ferrous ions enhanced the oxidation rate for the H2O2/Fe2+ and UV/H2O2/Fe2+ processes. The optimum catalyst loading was found 2.0 g.L-1 in our case for both catalysts TiO2 and ZnO. A comparative study of the photocatalytic degradation showed that these two catalysts have a comparable reactivity; it follows a pseudo-first-order kinetics. The degradation trends followed the order: UV365/Fenton > UV365/TiO2 > Solar Fenton > Solar TiO2 > Fenton ~UV365/ZnO. Among AOPs, processes using Fenton type reagent are relatively cheap and easy to operate and maintain. Moreover, UV365/Fenton process has been shown as effective in the treatment of OG dye. Dye was degraded following second-order kinetics. The rate constants was 0,041 .10+6 L.M-1.min-1. The degradation was followed by spectrophotometric method, chemical oxygen demand (COD) measures and high performance liquid chromatography analyses (HPLC). Some aromatic and aliphatic degradation compounds were identified. Degradation of Orange G by UV Fenton mechanism was also proposed.

Keywords: AOPs, homogeneous catalysis, heterogeneous catalysis, acid orange 10, hydroxyl radical

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Authors: A. Hamza, H. Kathyayini, N. Nagaraju

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Aluminophosphates, both amorphous and crystalline materials find applications as adsorbents, ceramics, and pigments and as catalysts/catalyst supports in organic fine chemical synthesis. Most of the applications are varied depending on the type of metal incorporated, particle size, surface area, porosity and morphology of aluminophosphate. The porous and surface properties of these materials are normally fine-tuned by adopting various preparation methodologies. Numerous crystalline microporous and mesoporous aluminophosphates and metal-aluminophosphates have been reported in literature, in which the synthesis has been carried out by using structure directing organic molecules/surfactants. In present work, amorphous aluminophosphate (AlP) and metal-aluminophosphates MAlP (M = Cu, Zn, Cr, Fe, Ce and Zr) and their mixed forms M-1M2AlP are prepared under a typical precipitation condition, i.e. at low temperature in order to keep the Von-Weirmann relative super saturation of the precipitating medium and obtain small size precipitate particles. These materials are prepared without using any surfactants. All materials are thoroughly characterised for surface and bulk properties by N2 adsorption-desorption technique, XRD, FT-IR, TG and SEM. The materials are also analysed for the amount and the strength of their surface acid sites, by NH3-TPD and CO2-TPD techniques respectively. All the materials prepared in the work are investigated for their catalytic activity in following applications in the synthesis of industrially important Jasminaldehyde via, aldol condensation of n-heptanal and benzaldehyde, in the synthesis of biologically important chalcones by Claisen-shmidth condensation of benzaldehyde and substituted chalcones. The effect of the amount of the catalysts, duration of the reaction, temperature of the reaction, molar ratio of the reactants has been studied. The porosity of pure aluminophosphate is found to be changed significantly by the incorporation of transition metals during preparation of aluminophosphate. The pore size increased from microporous to mesoporous and finally to macroporous by following order of metals Cu = Zn < Cr < Ce < Fe = Zr. The change in surface area and porosity of double metal-aluminophosphates depended on the concentration of both the metals. The acidity of aluminophosphate is either increased or decreased which depended on the type and valence of metals loaded. A good number of basic sites are created in metal-aluminophosphates irrespective of the metals used. A maximum catalytic activity for synthesis of both jasminaldehyde and chalcone is obtained by FeAlP as catalysts; these materials are characterized by decreased strength and concentration of acidic sites with optimum level basic sites.

Keywords: amorphous metal-aluminophosphates, surface properties, acidic-basic properties, Aldol, Claisen-Shmidth condensation, jasminaldehyde, chalcone

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Authors: Marin Senila, Oana Cadar, Thorsten Janisch, Patrick Lacroix-Desmazes

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The study presents the analytical capability and validation of a method based on microwave-assisted acid digestion for quantitative determination of platinum and palladium in catalysts using inductively coupled plasma optical emission spectrometry (ICP-OES). In order to validate the method, the main figures of merit such as limit of detection and limit of quantification, precision and accuracy were considered and the measurement uncertainty was estimated based on the bottom-up approach according to the international guidelines of ISO/IEC 17025. Limit of detections, estimated from blank signal using 3 s criterion, were 3.0 mg/kg for Pt and respectively 3.6 mg/kg for Pd, while limits of quantification were 9.0 mg/kg for Pt and respectively 10.8 mg/kg for Pd. Precisions, evaluated as standard deviations of repeatability (n=5 parallel samples), were less than 10% for both precious metals. Accuracies of the method, verified by recovery estimation certified reference material NIST SRM 2557 - pulverized recycled monolith, were 99.4 % for Pt and 101% for Pd. The obtained limit of quantifications and accuracy were satisfactory for the intended purpose. The paper offers all the steps necessary to validate the determination method for Pt and Pd in catalysts using inductively coupled plasma optical emission spectrometry.

Keywords: catalyst analysis, ICP-OES, method validation, platinum, palladium

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Authors: Silindile Gumede, Amir Hossein Mohammadi, Mbuyu Germain Ntunka

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Goal 12 of the 17 Sustainable Development Goals (SDGs) encourages sustainable consumption and production patterns. This necessitates achieving the environmentally safe management of chemicals and all wastes throughout their life cycle and the proper disposal of pollutants and toxic waste. Fluid catalytic cracking (FCC) catalysts are widely used in the refinery to convert heavy feedstocks to lighter ones. During the refining processes, the catalysts are deactivated and discarded as hazardous toxic solid waste. Spent catalysts (SC) contain high-cost metal, and the recovery of metals from SCs is a tactical plan for supplying part of the demand for these substances and minimizing the environmental impacts. Leaching followed by solvent extraction, has been found to be the most efficient method to recover valuable metals with high purity from spent catalysts. However, the use of inorganic acids during the leaching process causes a secondary environmental issue. Therefore, it is necessary to explore other alternative efficient leaching agents that are economical and environmentally friendly. In this study, the waste catalyst was collected from a domestic refinery and was characterised using XRD, ICP, XRF, and SEM. Response surface methodology (RSM) and Box Behnken design were used to model and optimize the influence of some parameters affecting the acidic leaching process. The parameters selected in this investigation were the acid concentration, temperature, and leaching time. From the characterisation results, it was found that the spent catalyst consists of high concentrations of Vanadium (V) and Nickel (Ni); hence this study focuses on the leaching of Ni and V using a biodegradable acid to eliminate the formation of the secondary pollution.

Keywords: eco-friendly leaching, optimization, metal recovery, leaching

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Authors: N. Touj, M. Sauthier, L. Mansour, N. Hamdi

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The palladium NHC complexes are one of the most interesting and widely investigated complexes in different catalytic transformations, especially C–C bond. Thus, the use of N-heterocyclic carbenes associated with palladium has been reported as efficient catalysts for the carbonyl coupling under mild and varied conditions. Herein, we report the synthesis, characterization, and cytotoxic activities of two new families of benzimidazolium salts. Then we studied the use of this class of benzimidazolium salts as a ligand in the carbonylative cross-coupling of 2-bromopyridine with different boronic acids under CO atmosphere to form unsymmetrical arylpyridine ketones.

Keywords: NHC-Pd(II) catalysts, carbonylative Suzuki cross-coupling reaction, arylboronic acids, 2-bromopyridine, unsymmetrical arylpyridine ketones

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Authors: Naina Deshmukh

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With the wide production, consumption, and disposal of pesticides in the world, the concerns over their human and environmental health impacts are rapidly growing. Among developing treatment technologies, Ultrasonication, as an emerging and promising technology for the removal of pesticides in the aqueous environment, has attracted the attention of many researchers in recent years. The degradation of acephate in aqueous solutions was investigated under the influence of ultrasound irradiation (20 kHz) in the presence of heterogeneous catalysts titanium dioxide (TiO2) and Zinc oxide (ZnO). The influence of various factors such as amount of catalyst (0.25, 0.5, 0.75, 1.0, 1.25 g/l), initial acephate concentration (100, 200, 300, 400 mg/l), and pH (3, 5, 7, 9, 11) were studied. The optimum catalyst dose was found to be 1 g/l of TiO2 and 1.25 g/l of ZnO for acephate at 100 mg/l, respectively. The maximum percentage degradation of acephate was observed at pH 11 for catalysts TiO2 and ZnO, respectively.

Keywords: ultrasonic degradation, acephate, TiO2, ZnO, heterogeneous catalyst

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Authors: Mulatu Kassie Birhanu

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Electrochemical reduction of CO₂ is an emerging and current issue for its conversion in to valuable product upon minimization of its atmospheric level for contribution of maintaining within the range of permissible limit. Among plenty of electro-catalysts gold and copper are efficient and effective catalysts, which are synthesized and applicable for this research work. The two metal catalysts were prepared in inert environment with different compositions through co-reduction process from their corresponding precursors and then by adding multi-walled carbon nano-tube as a supporter and enhanced the conductivity. The catalytic performance of CO₂ reduction for each composition was performed and resulted an outstanding catalytic activity with generation of high current density (70 mA/cm² at 0.91V vs. RHE) and relatively small onset potential. The catalytic performance, compositions, morphologies, structure and geometric arrangements were evaluated by electrochemical analysis (LSV, impedance, chronoamperometry & tafel plot), EDS, SEM and XAS respectively. The composite metals showed better selectivity of products and faradaic efficiencies due to the synergetic effects of the combined nano-particles in addition to the impact of grain size in reduction of CO₂. Carbon monoxide, hydrogen, formate and ethanol are the reduction products, which are detected and quantifiable by chromatographic techniques considering their physical state of each product.

Keywords: carbondioxide, faradaic efficiency, electrocatalyst, current density

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Authors: Bashir Abubakar Abdulkadir, Anita Ramli, Lim Jun Wei, Yoshimitsu Uemura

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In this study, the ZnO/MCM-22 catalyst with different ZnO loading were prepared using conventional wet impregnation process and the catalyst activity was tested for biodiesel production from Jatropha oil. The effects of reaction parameters with regards to catalyst activity were investigated. The synthesized catalysts samples were then characterized by X-ray diffraction (XRD) for crystal phase, Brunauer–Emmett–Teller (BET) for surface area, pore volume and pore size, Field Emission Scanning electron microscope attached to energy dispersive x-ray (FESEM/EDX) for morphology and elemental composition and TPD (NH3 and CO2) for basic and acidic properties of the catalyst. The XRD spectra couple with the EDX result shows the presence of ZnO in the catalyst confirming the positive intercalation of the metal oxide into the mesoporous MCM-22. The synthesized catalyst was confirmed to be mesoporous according to BET findings. Also, the catalysts can be considered as a bifunctional catalyst based on TPD outcomes. Transesterification results showed that the synthesized catalyst was highly efficient and effective to be used for biodiesel production from low grade oil such as Jatropha oil and other industrial application where the high fatty acid methyl ester (FAMEs) yield was achieved at moderate reaction conditions. It was also discovered that the catalyst can be used more than five (5) runs with little deactivation confirming the catalyst to be highly active and stable to the heat of reaction.

Keywords: MCM-22, synthesis, transesterification, ZnO

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Authors: Bhairi Lakshminarayana, Surajit Sarker, Ch. Subrahmanyam

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The present study reports the development of noble metal free nano catalysts for low-temperature CO oxidation and water gas shift reaction. Mn-substituted CeO2 solid solution catalysts were synthesized by co-precipitation, combustion and hydrothermal methods. The formation of solid solution was confirmed by XRD with Rietveld refinement and the percentage of carbon and nitrogen doping was ensured by CHNS analyzer. Raman spectroscopic confirmed the oxygen vacancies. The surface area, pore volume and pore size distribution confirmed by N2 physisorption analysis, whereas, UV-visible diffuse reflectance spectroscopy and XPS data confirmed the oxidation state of the Mn ion. The particle size and morphology (spherical shape) of the material was confirmed using FESEM and HRTEM analysis. Ce0.8Mn0.2O2-δ was calcined at 400 °C, 600 °C and 800 °C. Raman spectroscopy confirmed that the catalyst calcined at 400 °C has the best redox properties. The activity of the designed catalysts for CO oxidation (0.2 vol%), carried out with GHSV of 21,000 h-1 and it has been observed that co-precipitation favored the best active catalyst towards CO oxidation and water gas shift reaction, due to the high surface area, improved reducibility, oxygen mobility and highest quantity of surface oxygen species. The activation energy of low temperature CO oxidation on Ce0.8Mn0.2O2- δ (combustion) was 5.5 kcal.K-1.mole-1. The designed catalysts were tested for water gas shift reaction. The present study demonstrates that Mn ion substituted ceria at 400 °C calcination temperature prepared by co-precipitation method promise to revive a green sustainable energy production approach.

Keywords: Ce0.8Mn0.2O2-ð, CO oxidation, physicochemical characterization, water gas shift reaction (WGS)

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Authors: Reza Bahboodian

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One of the most important factors in the use of construction machinery is the fuel consumption cost of this equipment. The use of diesel engines in off-road vehicles is an important source of nitrogen oxides and particulate matter. Emissions of nitrogen oxides and particulate matter 10 in off-road vehicles (construction and mining) may be high. Due to the high cost of fuel, it is necessary to minimize fuel consumption. Factors affecting the fuel consumption of these cars are very diverse. Climate changes such as changes in pressure, temperature, humidity, fuel type selection, type of gearbox used in the car are effective in fuel consumption and pollution, and engine efficiency. In this paper, methods for reducing fuel consumption and pollutants by considering valid European and European standards are examined based on new methods such as hybridization, optimal gear change, adding hydrogen to diesel fuel, determining optimal working fluids, and using oxidation catalysts.

Keywords: improve fuel consumption, construction machinery, pollutant reduction, determining the optimal working cycle

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Authors: Jianwen Li, Hongfang Ma, Haitao Zhang, Qiwen Sun, Weiyong Ying

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HZSM-5 zeolites modified by iron and phosphorus were applied in catalytic cracking of butene. N2 adsorption and NH3-TPD were employed to measure the structure and acidity of catalysts. The results indicate that increasing phosphorus loading decreased surface area, pore volume and strong acidity of catalysts. The introduction of phosphorus significantly decreased butene conversion and promoted propylene selectivity. The catalytic performance of catalyst was strongly dependent on the reaction conditions. Appropriate reaction conditions could suppress side reactions and enhance propylene selectivity.

Keywords: butene catalytic cracking, HZSM-5, modification, reaction conditions

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Authors: Shuwen Wu, Zhi LI

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Atomically dispersed Fe‒N₄ catalysts are proven as promising alternatives to commercial Pt/C for the oxygen reduction reaction. Most reported Fe‒N₄ catalysts suffer from inferior O‒O bond-breaking capability due to superoxo-like O₂ adsorption, though the isolated dual-atomic metal sites strategy is extensively adopted. Atomic Fe clusters hold greater promise for promoting O‒O bond cleavage by forming peroxo-like O₂ adsorption. However, the excessively strong binding strength between Fe clusters and oxygenated intermediates sacrifices the activity. Here, we first report a Fex/Cu‒N@CF catalyst with atomic Fe clusters functionalized by adjacent single Cu‒N₄ sites anchoring on a porous carbon nanofiber membrane. The theoretical calculation indicates that the single Cu‒N₄ sites can modulate the electronic configuration of Fe clusters to reduce O₂* protonation reaction free energy, which ultimately enhances the electrocatalytic performance. Particularly, the Cu‒N₄ sites can increase the overlaps between the d orbitals of Fe and p orbitals of O to accelerate O‒O cleavage in OOH*. As a result, this unique atomic catalyst exhibits a half potential (E1/2) of 0.944 V in an alkaline medium exceeding that of commercial Pt/C, whereas acidic performance E1/2 = 0.815 V is comparable to Pt/C. This work shows the great potential of single atoms for improvements in atomic cluster catalysts.

Keywords: Hierarchical porous fibers, atomic Fe clusters, Cu single atoms, oxygen reduction reaction; O-O bond cleavage

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Authors: Jian-Ping Yu, Wen-Xiu Ma, Yong-Li Sun, Chaudry Masood Khalique

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In this paper, a 2d Toda equation is studied, which is a classical integrable system and plays a vital role in mathematics, physics and other areas. New lump-type solution is constructed by using the Hirota bilinear method. One interesting feature of this research is that this lump-type solutions possesses two types of multiple-lump-type waves, which are one- and two-lump-type waves. Moreover, the corresponding 3d plots, density plots and contour plots are given to show the dynamical features of the obtained multiple-lump-type solutions.

Keywords: 2d Toda equation, Hirota bilinear method, Lump-type solution, multiple-lump-type solution

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Authors: Albert Mufundirwa, Satoru Yoshioka, K. Ogi, Takeharu Sugiyama, George F. Harrington, Bretislav Smid, Benjamin Cunning, Kazunari Sasaki, Akari Hayashi, Stephen M. Lyth

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Polymer electrolyte membrane fuel cells (PEMFCs) are electrochemical energy conversion devices used for portable, residential and vehicular applications due to their low emissions, high efficiency, and quick start-up characteristics. However, PEMFCs generally use expensive, Pt-based electrocatalysts as electrode catalysts. Due to the high cost and limited availability of platinum, research and development to either drastically reduce platinum loading, or replace platinum with alternative catalysts is of paramount importance. A combination of high surface area supports and nano-structured active sites is essential for effective operation of catalysts. We synthesize carbon foam supports by thermal decomposition of sodium ethoxide, using a template-free, gram scale, cheap, and scalable pyrolysis method. This carbon foam has a high surface area, highly porous, three-dimensional framework which is ideal for electrochemical applications. These carbon foams can have surface area larger than 2500 m²/g, and electron microscopy reveals that they have micron-scale cells, separated by few-layer graphene-like carbon walls. We applied this carbon foam as a platinum catalyst support, resulting in the improved electrochemical surface area and mass activity for the oxygen reduction reaction (ORR), compared to carbon black. Similarly, silver-decorated carbon foams showed higher activity and efficiency for electrochemical carbon dioxide conversion than silver-decorated carbon black. A promising alternative to Pt-catalysts for the ORR is iron-impregnated nitrogen-doped carbon catalysts (Fe-N-C). Doping carbon with nitrogen alters the chemical structure and modulates the electronic properties, allowing a degree of control over the catalytic properties. We have adapted our synthesis method to produce nitrogen-doped carbon foams with large surface area, using triethanolamine as a nitrogen feedstock, in a novel bottom-up protocol. These foams are then infiltrated with iron acetate (FeAc) and pyrolysed to form Fe-N-C foams. The resulting Fe-N-C foam catalysts have high initial activity (half-wave potential of 0.68 VRHE), comparable to that of commercially available Pt-free catalysts (e.g., NPC-2000, Pajarito Powder) in acid solution. In alkaline solution, the Fe-N-C carbon foam catalysts have a half-wave potential of 0.89 VRHE, which is higher than that of NPC-2000 by almost 10 mVRHE, and far out-performing platinum. However, the durability is still a problem at present. The lessons learned from X-ray absorption spectroscopy (XAS), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), and electrochemical measurements will be used to carefully design Fe-N-C catalysts for higher performance PEMFCs.

Keywords: carbon-foam, polymer electrolyte membrane fuel cells, platinum, Pt-free, Fe-N-C, ORR

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Authors: Yaxin Tang, Mingao Hou, Qian He, Guangfu Luo

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Bimetallic nanoparticles serve as a promising class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their actual structures under operating conditions and the optimal design principles remains largely elusive. In this study, we unveil a prevalent surface segregation phenomenon in nearly 100 platinum-group-element-based bimetallic nanoparticles through first principles-based molecular dynamics simulations. Our findings highlight that two components in a nanoparticle with relatively lower surface energy tend to segregate to the surface. Motivated by this discovery, we propose a deliberate exploitation of surface segregation in designing bimetallic nanoparticle catalysts, aiming for heightened stability and reduced consumption of precious metals. To validate this strategy, we further investigate 36 platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis. Through a systematic examination of catalytic sites on nanoparticles, we identify several systems as top candidates with Pt-enriched surfaces, remarkable thermal stability, and superior catalytic activity for propane dehydrogenation. The insights gained garnered from this study are anticipated to provide a valuable framework for the optimal design of other bimetallic nanoparticles.

Keywords: bimetallic nanoparticles, platinum-group element, catalysis, surface segregation, first-principles calculations

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Authors: Wai Keng Teng, Gek Cheng Ngoh, Rozita Yusoff, Mohamed Kheireddine Aroua

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As a by-product of the biodiesel industries, glycerol has been vastly generated which surpasses the market demand. It is imperative to develop an efficient glycerol valorization processes in minimizing the net energy requirement and intensifying the biodiesel production. In this study, base-catalyzed transesterification of glycerol with dimethyl carbonate using microwave irradiation as heating method to produce glycerol carbonate was conducted by varing grades of glycerol i.e. 70%, 86% and 99% purity that obtained from biodiesel plant. Metal oxide catalysts were used with varying operating parameters including reaction time, DMC/glycerol molar ratio, catalyst weight %, temperature and stirring speed. From the study on the effect of different operating parameters; it was found that the type of catalyst used has the most significant effect on the transesterification reaction. Admist the metal oxide catalysts examined, CaO gave the best performance. This study indicates the feasibility of producing glycerol carbonate using different grade of glycerol in both conventional thermal activation and microwave irradiation with CaO as catalyst. Microwave assisted transesterification (MAT) of glycerol into glycerol carbonate has demostrated itself as an energy efficient route by achieving 94.3% yield of GC at 65°C, 5 minutes reaction time, 1 wt% CaO and DMC/glycerol molar ratio of 2. The advantages of MAT transesterification route has made the direct utilization of bioglycerol from biodiesel production without the need of purification. This has marked a more economical and less-energy intensive glycerol carbonate synthesis route.

Keywords: base-catalyzed transesterification, glycerol, glycerol carbonate, microwave irradiation

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Authors: Sharmin Sultana, Nicolas Nuns, Pardis Simon, Jean-Marc Giraudon, Jean-Francois Lamonior, Nathalie D. Geyter, Rino Morent

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Environmental issues, especially air pollution, have become a huge concern of environmental legislation as a consequence of growing awareness in our global world. In this regard, control of volatile organic compounds (VOCs) emission has become an important issue due to their potential toxicity, carcinogenicity, and mutagenicity. The research of innovative technologies for VOC abatement is stimulated to accommodate the new stringent standards in terms of VOC emission. One emerging strategy is the coupling of 2 existing complementary technologies, namely here non-thermal plasma (NTP) and heterogeneous catalysis, to get a more efficient process for VOC removal in air. The objective of this current work is to investigate the abatement of trichloroethylene (TCE-highly toxic chlorinated VOC) from moist air (RH=15%) as a function of time by combined use of multi-pin-to-plate negative DC corona/glow discharge with Fe-doped cryptomelanes catalyst downstream i.e. post plasma-catalysis (PPC) process. For catalyst alone case, experiments reveal that, initially, Fe doped cryptomelane (regardless the mode of Fe incorporation by co-precipitation (Fe-K-OMS-2)/ impregnation (Fe/K-OMS-2)) exhibits excellent activity to decompose TCE compared to cryptomelane (K-OMS-2) itself. A maximum obtained value of TCE abatement after 6 min is as follows: Fe-KOMS-2 (73.3%) > Fe/KOMS-2 (48.5) > KOMS-2 (22.6%). However, with prolonged operation time, whatever the catalyst under concern, the abatement of TCE decreases. After 111 min time of exposure, the catalysts can be ranked as follows: Fe/KOMS-2 (11%) < K-OMS-2 (12.3%) < Fe-KOMS-2 (14.5%). Clearly, this phenomenon indicates catalyst deactivation either by chlorination or by blocking the active sites. Remarkably, in PPC configuration (energy density = 60 J/L, catalyst temperature = 150°C), experiments reveal an enhanced performance towards TCE removal regardless the type of catalyst. After 6 min time on stream, the TCE removal efficiency amount as follows: K-OMS-2 (60%) < Fe/K-OMS-2 (79%) < Fe-K-OMS-2 (99.3%). The enhanced performances over Fe-K-OMS-2 catalyst are attributed to its high surface oxygen mobility and structural defects leading to high O₃ decomposition efficiency to give active species able to oxidize the plasma processed hazardous\by-products and the possibly remaining VOC into CO₂. Moreover, both undoped and doped catalysts remain strongly capable to abate TCE with time on stream. The TCE removal efficiencies of the PPC processes with Fe/KOMS-2 and KOMS-2 catalysts are not affected by time on stream indicating an excellent catalyst stability. When using the Fe-K-OMS-2 as catalyst, TCE abatement slightly reduces with time on stream. However, it is noteworthy to stress that still a constant abatement of 83% is observed during at least 30 minutes. These results prove that the combination of NTP with catalysts not only increases the catalytic activity but also allows to avoid, to some extent, the poisoning of catalytic sites resulting in an enhanced catalyst stability. In order to better understand the different surface processes occurring in the course of the total TCE oxidation in PPC experiments, a detailed X-ray Photoelectron Spectroscopy (XPS) and Time of Flight-Secondary Ion Mass Spectrometry (ToF-SIMS) study on the fresh and used catalysts is in progress.

Keywords: Fe doped cryptomelane, non-thermal plasma, plasma-catalysis, stability, trichloroethylene

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Authors: Victor Chinecherem Ejeke, Raphael Eze Nnam

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The main objective of this research is to produce biodiesel from waste vegetable oil using activated eggshell waste as solid catalysts. A transesterification reaction was performed for the conversion to biodiesel. Waste eggshells were calcined at 700°C, 800°C and 900°C for a time period of 3hrs for the preparation of the renewable catalyst. The calcined waste eggshell catalyst was characterized using X-Ray Florescence (XRF) Spectroscopy, which revealed CaO as the major constituent (90.86%); this was further confirmed by X-Ray Diffraction (XRD) and Fourier Transform Infrared (FTIR) analyses. The prepared catalyst was used for transesterification reaction and the effects of calcination temperature (700 to 900°C), Deep Eutectic Solvent DES loading (3 to 18 wt. %), Waste Egg Shell (WES) catalyst loading (6 to 14 wt. %) on the conversion to biodiesel were studied. The yield of biodiesel using a waste eggshell catalyst (91%) is comparable to conventional catalyst like sodium hydroxide with a yield of 80-90%. The maximum biodiesel production yield was obtained at a specific oil-to methanol molar ratio of 1:10, a temperature of 65°C and a catalyst loading of 14g-wt%. The biodiesel produced was characterized as being composed of methyl Tetradecanoate (C₁₄H₂₈O₂) 30.92% using the Gas Chromatographic (GC-MS) analysis. The fuel properties of the biodiesel (Flashpoint 138ᵒC) were comparable to commercial diesel, and hence it can be used in compression-ignition engines. The results indicated that the catalysts derived from waste eggshell had high potential to be used as biodiesel production catalysts in transesterification of waste vegetable oil with the advantage of reusability and also not requiring water washing steps.

Keywords: waste vegetable oil, catalyst , biodiesel , waste egg shell

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Authors: Patrizia Frontera, Anastasia Macario, Sebastiano Candamano, Fortunato Crea, Pierluigi Antonucci

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The increasing of the world energy demand makes today biomass an attractive energy source, based on the minimizing of CO2 emission and on the global warming reduction purposes. Recently, COP-21, the international meeting on global climate change, defined the roadmap for sustainable worldwide development, based on low-carbon containing fuel. Hydrogen is an energy vector able to substitute the conventional fuels from petroleum. Ethanol for hydrogen production represents a valid alternative to the fossil sources due to its low toxicity, low production costs, high biodegradability, high H2 content and renewability. Ethanol conversion to generate hydrogen by a combination of partial oxidation and steam reforming reactions is generally called auto-thermal reforming (ATR). The ATR process is advantageous due to the low energy requirements and to the reduced carbonaceous deposits formation. Catalyst plays a pivotal role in the ATR process, especially towards the process selectivity and the carbonaceous deposits formation. Bimetallic or trimetallic catalysts, as well as catalysts with doped-promoters supports, may exhibit high activity, selectivity and deactivation resistance with respect to the corresponding monometallic ones. In this work, NiMoCo/GDC, NiMoCu/GDC and NiMoRe/GDC (where GDC is Gadolinia Doped Ceria support and the metal composition is 60:30:10 for all catalyst) have been prepared by impregnation method. The support, Gadolinia 0.2 Doped Ceria 0.8, was impregnated by metal precursors solubilized in aqueous ethanol solution (50%) at room temperature for 6 hours. After this, the catalysts were dried at 100°C for 8 hours and, subsequently, calcined at 600°C in order to have the metal oxides. Finally, active catalysts were obtained by reduction procedure (H2 atmosphere at 500°C for 6 hours). All sample were characterized by different analytical techniques (XRD, SEM-EDX, XPS, CHNS, H2-TPR and Raman Spectorscopy). Catalytic experiments (auto-thermal reforming of ethanol) were carried out in the temperature range 500-800°C under atmospheric pressure, using a continuous fixed-bed microreactor. Effluent gases from the reactor were analyzed by two Varian CP4900 chromarographs with a TCD detector. The analytical investigation focused on the preventing of the coke deposition, the metals sintering effect and the sulfur poisoning. Hydrogen productivity, ethanol conversion and products distribution were measured and analyzed. At 600°C, all tri-metallic catalysts show the best performance: H2 + CO reaching almost the 77 vol.% in the final gases. While NiMoCo/GDC catalyst shows the best selectivity to hydrogen whit respect to the other tri-metallic catalysts (41 vol.% at 600°C). On the other hand, NiMoCu/GDC and NiMoRe/GDC demonstrated high sulfur poisoning resistance (up to 200 cc/min) with respect to the NiMoCo/GDC catalyst. The correlation among catalytic results and surface properties of the catalysts will be discussed.

Keywords: catalysts, ceria, ethanol, gadolinia, hydrogen, Nickel

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Authors: Ismail Al-Yahmadi, Abbasher Gismelseed, Fatma Al-Mammari, Ahmed Al-Rawas, Ali Yousif, Imaddin Al-Omari, Hisham Widatallah, Mohamed Elzain

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The influence of Fe-doping on the structural, magnetic and magnetocaloric properties of Nd₀.₆Sr₀.₄FeₓMn₁₋ₓO₃ (0≤ x ≤0.5) were investigated. The samples were synthesized by auto-combustion Sol-Gel method. The phase purity, crystallinity, and the structural properties for all prepared samples were examined by X-ray diffraction. XRD refinement indicates that the samples are crystallized in the orthorhombic single-phase with Pnma space group. Temperature dependence of magnetization measurements under a magnetic applied field of 0.02 T reveals that the samples with (x=0.0, 0.1, 0.2 and 0.3) exhibit a paramagnetic (PM) to ferromagnetic (FM) transition with decreasing temperature. The Curie temperature decreased with increasing Fe content from 256 K for x =0.0 to 80 K for x =0.3 due to increasing of antiferromagnetic superexchange (SE) interaction coupling. Moreover, the magnetization as a function of applied magnetic field (M-H) curves was measured at 2 K, and 300 K. the results of such measurements confirm the temperature dependence of magnetization measurements. The magnetic entropy change|∆SM | was evaluated using Maxwell's relation. The maximum values of the magnetic entropy change |-∆SMax |for x=0.0, 0.1, 0.2, 0.3 are found to be 15.35, 5.13, 3.36, 1.08 J/kg.K for an applied magnetic field of 9 T. Our result on magnetocaloric properties suggests that the parent sample Nd₀.₆Sr₀.₄MnO₃ could be a good refrigerant for low-temperature magnetic refrigeration.

Keywords: manganite perovskite, magnetocaloric effect, X-ray diffraction, relative cooling power

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