Search results for: hydrogen evolution reaction

Authors: Sarekha Woranuch, Rangrong Yoksan

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Chitosan is a derivative of chitin, which is a second most naturally abundant polysaccharide found in crab shells, shrimp shells, and squid pens. The applications of chitosan in pharmaceutical, cosmetics, food and packaging industries have been reported owing to its general recognition as safe, excellent biodegradability and biocompatibility, as well as ability to form films, membranes, gels, beads, fibers and particles. Nevertheless, chitosan is an amino polysaccharide consisting of strong inter- and intramolecular hydrogen bonds which limit its solubility in neutral pH water resulting in restricted utilization. Chemical modification is an alternative way to impede hydrogen bond formation. The objective of the present research is to improve water solubility and antioxidant activity of chitosan by grafting with ferulic acid. Ferulic acid was grafted onto chitosan at the C-2 position via a carbodiimide-mediated coupling reaction. Different mole ratios of chitosan to ferulic acid (i.e. 1.0:0.0, 1.0:0.5, 1.0:1.0, 1.0:1.5, 1.0:2.0, and 1.0:2.5) and various reaction temperatures (i.e. 40, 60, and 80 °C) were used. The reaction was performed at different times (i.e. 1.5, 3.0, 4.5, and 6.0 h). The obtained ferulic acid-grafted chitosan was characterized by FTIR and 1H NMR technique. The influences of ferulic acid on crystallinity, solubility and radical scavenging activity of chitosan were also investigated. Ferulic acid grafted chitosan was successfully synthesized as confirmed from (i) the appearance of FTIR absorption band at 1517 cm-1 belonging to C=C aromatic ring of ferulic acid and the increased C–H stretching band intensity and (ii) the appearance of proton signals at δ = 6.31-7.67 ppm ascribing to methine protons of ferulic acid. The condition in which the reaction temperature of 60°C, reaction time of 3 h and the mole ratio of chitosan to ferulic acid of 1:1 gave the highest ferulic acid substitution degree, i.e. 0.37. The resulting ferulic acid grafted chitosan was soluble in water (1.3 mg/mL) due to its reduced crystallinity as compared with chitosan and also exhibited 90% greater radical scavenging activity than chitosan. The result suggested the utilization of ferulic acid grafted chitosan as an antioxidant material.

Keywords: antioxidant property, chitosan, ferulic acid, grafting

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Authors: Nidhi Nalin

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This study is theoretical modelling of the fermentation process of glucose in agricultural wastes like discarded peaches to produce hydrogen, acetic acid, and carbon dioxide using Thermotoga neopolitana bacteria. The hydrogen gas produced in this process can be used in hydrogen fuel cells to generate power, and the fermented broth with acetic acid and salts could be utilized as salty vinegar if enough acetic acid is produced. The theoretical modelling was done using SuperPro software, and the results indicated how much sugar (discarded peaches) is required to produce both hydrogen and vinegar for the process to be profitable.

Keywords: fermentation, thermotoga, hydrogen, vinegar, biofuel

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Authors: Kaixuan Feng, Ruixiang Lin, Yuyan Hu, Yuheng Feng, Dezhen Chen, Tongcheng Cao

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In this study, we propose a reaction system for the low-temperature reduction of NO by H₂ on carbon-based materials decorated with 5%wt. Ni. This cost-effective catalyst system efficiently utilizes pyrolysis carbon-based materials and waste hydrogen. Additionally, it yields environmentally friendly products without requiring extra heat sources in practical SCR devices. Density functional theory elucidates the mechanism of NO heterogeneous reduction by H₂ on Ni-decorated char surfaces. Two distinct reaction paths were identified, one involving the intermediate product N₂O and the other not. These pathways exhibit different rate-determination steps and activation energies. Kinetic analysis indicates that the N₂O byproduct pathway has a lower activation energy. Experimental results corroborate the theoretical findings. Thus, this research enhances our mechanistic understanding of the NO-H₂ reaction over char and offers insights for optimizing catalyst design in low-temperature NO reduction.

Keywords: char-based catalysis, NO reduction, DFT study, heterogeneous reaction, low-temperature H₂-reduction

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Authors: Subhayan Maity

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Complete scenario of cosmic evolution from emergent phase to late time acceleration (i.e. non-singular ever expanding Universe) is a popular preference in the recent cosmology. Yet one can’t exclude the idea that other type of evolution pattern of the Universe may also be possible. Especially, the bouncing scenario is becoming a matter of interest now a days. The present work is an exhibition of such a different pattern of cosmic evolution where the evolution of Universe has been shown as a cyclic thermodynamic process. Under diffusion mechanism (non-equilibrium thermodynamic process), the cosmic evolution has been modelled as [ emergent - accelerated expansion - decelerated expansion - decelerated contraction - accelerated contraction - emergent] .

Keywords: non-equilibrium thermodynamics, non singular evolution of universe, cyclic evolution, diffusive fluid

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Authors: Kuheli Chakrabarty, Animesh Ghosh, Atanu Roy, Gourab Kanti Das

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Aldol reaction is an important class of carbon-carbon bond forming reactions. One of the popular ways to impose asymmetry in aldol reaction is the introduction of chiral auxiliary that binds the approaching reactants and create dissymmetry in the reaction environment, which finally evolves to enantiomeric excess in the aldol products. The last decade witnesses the usage of natural amino acids as chiral auxiliary to control the stereoselectivity in various carbon-carbon bond forming processes. In this context, L-proline was found to be an effective organocatalyst in asymmetric aldol additions. In last few decades the use of water as solvent or co-solvent in asymmetric organocatalytic reaction is increased sharply. Simple amino acids like L-proline does not catalyze asymmetric aldol reaction in aqueous medium not only that, In organic solvent medium high catalytic loading (~30 mol%) is required to achieve moderate to high asymmetric induction. In this context, huge efforts have been made to modify L-proline and 4-hydroxy-L-proline to prepare organocatalyst for aqueous medium asymmetric aldol reaction. Here, we report the result of our DFT calculations on asymmetric aldol reaction of benzaldehyde, p-NO2 benzaldehyde and t-butyraldehyde with a number of ketones using L-proline hydrazide as organocatalyst in wet solvent free condition. Gaussian 09 program package and Gauss View program were used for the present work. Geometry optimizations were performed using B3LYP hybrid functional and 6-31G(d,p) basis set. Transition structures were confirmed by hessian calculation and IRC calculation. As the reactions were carried out in solvent free condition, No solvent effect were studied theoretically. Present study has revealed for the first time, the direct involvement of two water molecules in the aldol transition structures. In the TS, the enamine and the aldehyde is connected through hydrogen bonding by the assistance of two intervening water molecules forming a supramolecular network. Formation of this type of supramolecular assembly is possible due to the presence of protonated -NH2 group in the L-proline hydrazide moiety, which is responsible for the favorable entropy contribution to the aldol reaction. It is also revealed from the present study that, water assisted TS is energetically more favorable than the TS without involving any water molecule. It can be concluded from this study that, insertion of polar group capable of hydrogen bond formation in the L-proline skeleton can lead to a favorable aldol reaction with significantly high enantiomeric excess in wet solvent free condition by reducing the activation barrier of this reaction.

Keywords: aldol reaction, DFT, organocatalysis, transition structure

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Authors: Shashank Gahlaut, Chandrashekhar Sharan, J. P. Singh

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Increasing incidence of antibiotic-resistant bacteria is a big concern for the treatment of pathogenic diseases. The effect of treatment of patients with antibiotics often leads to the evolution of antibiotic resistance in the pathogens. The detection of antibiotic or antimicrobial resistant bacteria (microbes) is quite essential as it is becoming one of the big threats globally. Here we propose a novel technique to tackle this problem. We are taking a step forward to prevent the infections and diseases due to drug resistant microbes. This detection is based on some unique features of silver (a noble metal) nanorods (AgNRs) which are fabricated by a physical deposition method called thermal glancing angle deposition (GLAD). Silver nanorods are found to be highly sensitive and selective for hydrogen sulfide (H2S) gas. Color and water wetting (contact angle) of AgNRs are two parameters what are effected in the presence of this gas. H₂S is one of the major gaseous products evolved in the bacterial metabolic process. It is also known as gasotransmitter that transmits some biological singles in living systems. Nitric Oxide (NO) and Carbon mono oxide (CO) are two another members of this family. Orlowski (1895) observed the emission of H₂S by the bacteria for the first time. Most of the microorganism produce these gases. Here we are focusing on H₂S gas evolution to determine live/dead and antibiotic-resistant bacteria. AgNRs array has been used for the detection of H₂S from micro-organisms. A mobile app is also developed to make it easy, portable, user-friendly, and cost-effective.

Keywords: antibiotic resistance, hydrogen sulfide, live and dead bacteria, mobile app

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Authors: A. Kellou, L. Rouaiguia, L. Rabahi

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In the present work, the atomic hydrogen absorption trend in the GdNi5 and GdNi4Cu rare earth compounds within the hexagonal CaCu5 type of crystal structure (space group P6/mmm) is investigated. The density functional theory (DFT) combined with the generalized gradient approximation (GGA) is used to study the site preference of atomic hydrogen at 0K. The octahedral and tetrahedral interstitial sites are considered. The formation energies and structural properties are determined in order to evaluate hydrogen effects on the stability of the studied compounds. The energetic diagram of hydrogen storage is established and compared in GdNi5 and GdNi4Cu. The magnetic properties of the selected compounds are determined using spin polarized calculations. The obtained results are discussed with and without hydrogen addition taking into account available theoretical and experimental results.

Keywords: density functional theory, hydrogen storage, rare earth compounds, structural and magnetic properties

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Authors: Volker Wannack

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The aim of this paper is to present a concept for addressing the Oracle Problem in the context of hydrogen production using renewable energy sources. The proposed approach relies on the authentication of the electricity used for hydrogen production by multiple surrounding actors with similar electricity generation facilities, which attest to the authenticity of the electricity production. The concept introduces an Authenticity Score assigned to each certificate, as well as a Trust Score assigned to each witness. Each certificate must be attested by different actors with a sufficient Trust Score to achieve an Authenticity Score above a predefined threshold, thereby demonstrating that the produced hydrogen is indeed "green."

Keywords: hydrogen, blockchain, sustainability, structural change

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Authors: Parth Mehta, Vedasri Bai Khavala, Prabhu Rajagopal, Tiju Thomas

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There is an increasing need for alternative clean fuels, and hydrogen (H₂) has long been considered a promising solution with a high calorific value (142MJ/kg). However, the storage of H₂ and expensive processes for its generation have hindered its usage. Sodium borohydride (NaBH₄) can potentially be used as an economically viable means of H₂ storage. Thus far, there have been attempts to optimize the life of NaBH₄ (half-life) in aqueous media by stabilizing it with sodium hydroxide (NaOH) for various pH values. Other reports have shown that H₂ yield and reaction kinetics remained constant for all ratios of H₂O to NaBH₄ > 30:1, without any acidic catalysts. Here we highlight the importance of pH and H₂O: NaBH₄ ratio (80:1, 40:1, 20:1 and 10:1 by weight), for NaBH₄ stabilization (half-life reaction time at room temperature) and corrosion minimization of H₂ reactor components. It is interesting to observe that at any particular pH>10 (e.g., pH = 10, 11 and 12), the H₂O: NaBH₄ ratio does not have the expected linear dependence with stability. On the contrary, high stability was observed at the ratio of 10:1 H₂O: NaBH₄ across all pH>10. When the H₂O: NaBH₄ ratio is increased from 10:1 to 20:1 and beyond (till 80:1), constant stability (% degradation) is observed with respect to time. For practical usage (consumption within 6 hours of making NaBH₄ solution), 15% degradation at pH 11 and NaBH₄: H₂O ratio of 10:1 is recommended. Increasing this ratio demands higher NaOH concentration at the same pH, thus requiring a higher concentration or volume of acid (e.g., HCl) for H₂ generation. The reactions are done with tap water to render the results useful from an industrial standpoint. The observed stability regimes are rationalized based on complexes associated with NaBH₄ when solvated in water, which depend sensitively on both pH and NaBH₄: H₂O ratio.

Keywords: hydrogen, sodium borohydride, stability optimization, H₂O:NaBH₄ ratio

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Authors: Mohammad Syahirin Aisha, Khairul Imran Sainan

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The PEM fuel cell is a device that generate electric by electrochemical reaction between hydrogen fuel and oxygen in the fuel cell stack. PEM fuel cell consists of an anode (hydrogen supply), a cathode (oxygen supply) and an electrolyte that allow charges move between the two positions of the fuel cell. The only product being developed after the reaction is water (H2O) and heat as the waste which does not emit greenhouse gasses. The performance of fuel cell affected by numerous parameters. This study is restricted to cathode parameters that affect fuel cell performance. At the anode side, the reactant is not going through any changes. Experiments with variation in air velocity (3m/s, 6m/s and 9m/s), temperature (10oC, 20oC, 35oC) and relative humidity (50%, 60%, and 70%) have been carried out. The experiments results are presented in the form of fuel cell stack power output over time, which demonstrate the impacts of the various air condition on the execution of the PEM fuel cell. In this study, the experimental analysis shows that with variation of air conditions, it gives different fuel cell performance behavior. The maximum power output of the experiment was measured at an ambient temperature of 25oC with relative humidity and 9m/s velocity of air.

Keywords: air-breathing PEM fuel cell, cathode side, performance, variation in air condition

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Authors: Lawan Muhammad Adam, Abduljabar Hilal Alsayoud

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One of the most promising techniques to produce pure hydrogen is through a palladium-based membrane (Pd-membrane). Density functional theory (DFT) is employed in this work to examine how the physical and chemical adsorption properties of hydrogen on the surface of Pd-Pt can be mutated in the presence of contaminating gases, CH₄, CO, and CO₂. The main target is to survey the energy topology related to hydrogen adsorption while adjusting the stages of freedom in both the structure and composition. The adsorption sites, crystal plane of the slab, and relative orientation of the adsorbed molecules on its surface, as well as various arrangements of adsorbed species, have been considered in this study. The dependency of hydrogen adsorption on surface coverage is studied. The study demonstrated the physical adsorption energies of the molecules on the surface concerning the different coverages of hydrogen atoms. The most stable combinations of the adsorption sites (Top, Hollow, and Bridge) with various orientations of gaseous molecules on the Pd-Pt surface were identified according to their calculated energies. When the binding of contaminating gaseous species to the Pd-Pt surface and their impact on the physical adsorption energies of the H₂ are examined, it is observed that the most poisonous gas relative to all other gases modifies the energetics of the adsorption process of hydrogen on the surface.

Keywords: DFT, Pd-Pt-membrane, H₂, CO, CO₂

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Authors: Madhujit Deb, G. R. K. Sastry, R. S. Panua, Rahul Banerjee, P. K. Bose

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The present work attempts to investigate the combustion, performance and emission characteristics of an existing single-cylinder four-stroke compression-ignition engine operated in dual-fuel mode with hydrogen as an alternative fuel. Environmental concerns and limited amount of petroleum fuels have caused interests in the development of alternative fuels like hydrogen for internal combustion (IC) engines. In this experimental investigation, a diesel engine is made to run using hydrogen in dual fuel mode with diesel, where hydrogen is introduced into the intake manifold using an LPG-CNG injector and pilot diesel is injected using diesel injectors. A Timed Manifold Injection (TMI) system has been developed to vary the injection strategies. The optimized timing for the injection of hydrogen was 100 CA after top dead center (ATDC). From the study it was observed that with increasing hydrogen rate, enhancement in brake thermal efficiency (BTHE) of the engine has been observed with reduction in brake specific energy consumption (BSEC). Furthermore, Soot contents decrease with an increase in indicated specific NOx emissions with the enhancement of hydrogen flow rate.

Keywords: diesel engine, hydrogen, BTHE, BSEC, soot, NOx

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Authors: D. Amaranatha Reddy

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Highly efficient and stable co-catalysts materials is of great important for boosting photo charge carrier’s separation, transportation efficiency, and accelerating the catalytic reactive sites of semiconductor photocatalysts. As a result, it is of decisive importance to fabricate low price noble metal free co-catalysts with high catalytic reactivity, but it remains very challenging. Considering this challenge here, dual metal organic frame work derived N-Doped Fe3C nanocages have been rationally designed and decorated with ultrathin ZnIn2S4 nanosheets for efficient photocatalytic hydrogen generation. The fabrication strategy precisely integrates co-catalyst nanocages with ultrathin two-dimensional (2D) semiconductor nanosheets by providing tightly interconnected nano-junctions and helps to suppress the charge carrier’s recombination rate. Furthermore, constructed highly porous hybrid structures expose ample active sites for catalytic reduction reactions and harvest visible light more effectively by light scattering. As a result, fabricated nanostructures exhibit superior solar driven hydrogen evolution rate (9600 µmol/g/h) with an apparent quantum efficiency of 3.6 %, which is relatively higher than the Pt noble metal co-catalyst systems and earlier reported ZnIn2S4 based nanohybrids. We believe that the present work promotes the application of sulfide based nanostructures in solar driven hydrogen production.

Keywords: photocatalysis, water splitting, hydrogen fuel production, solar-driven hydrogen

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Authors: Monica Jong, Antonios Banos, Tom Scott, Chris Webster, David Fletcher

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Hydrogen, as a clean alternative to methane, is relatively easy to make, either from water using electrolysis or from methane using steam reformation. However, hydrogen is much trickier to store than methane, and without effective storage, it simply won’t pass muster as a suitable methane substitute. Physical storage of hydrogen is quite inefficient. Storing hydrogen as a compressed gas at pressures up to 900 times atmospheric is volumetrically inefficient and carries safety implications, whilst storing it as a liquid requires costly and constant cryogenic cooling to minus 253°C. This is where DU steps in as a possible solution. Across the periodic table, there are many different metallic elements that will react with hydrogen to form a chemical compound known as a hydride (or metal hydride). From a chemical perspective, the ‘king’ of the hydride forming metals is palladium because it offers the highest hydrogen storage volumetric capacity. However, this material is simply too expensive and scarce to be used in a scaled-up bulk hydrogen storage solution. Depleted Uranium is the second most volumetrically efficient hydride-forming metal after palladium. The UK has accrued a significant amount of DU because of manufacturing nuclear fuel for many decades, and that is currently without real commercial use. Uranium trihydride (UH3) contains three hydrogen atoms for every uranium atom and can chemically store hydrogen at ambient pressure and temperature at more than twice the density of pure liquid hydrogen for the same volume. To release the hydrogen from the hydride, all you do is heat it up. At temperatures above 250°C, the hydride starts to thermally decompose, releasing hydrogen as a gas and leaving the Uranium as a metal again. The reversible nature of this reaction allows the hydride to be formed and unformed again and again, enabling its use as a high-density hydrogen storage material which is already available in large quantities because of its stockpiling as a ‘waste’ by-product. Whilst the tritium storage credentials of Uranium have been rigorously proven at the laboratory scale and at the fusion demonstrator JET for over 30 years, there is a need to prove the concept for depleted uranium hydrogen storage (HyDUS) at scales towards that which is needed to flexibly supply our national power grid with energy. This is exactly the purpose of the HyDUS project, a collaborative venture involving EDF as the interested energy vendor, Urenco as the owner of the waste DU, and the University of Bristol with the UKAEA as the architects of the technology. The team will embark on building and proving the world’s first pilot scale demonstrator of bulk chemical hydrogen storage using depleted Uranium. Within 24 months, the team will attempt to prove both the technical and commercial viability of this technology as a longer duration energy storage solution for the UK. The HyDUS project seeks to enable a true by-product to wonder material story for depleted Uranium, demonstrating that we can think sustainably about unlocking the potential value trapped inside nuclear waste materials.

Keywords: hydrogen, long duration storage, storage, depleted uranium, HyDUS

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Authors: A. Soria-Verdugo, A. Morato-Godino, L. M. García-Gutiérrez, N. García-Hernando

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The evolution of the pyrolysis of sewage sludge in a fixed and a fluidized bed was analyzed using a novel measuring technique. This original measuring technique consists of installing the whole reactor over a precision scale, capable of measuring the mass of the complete reactor with enough precision to detect the mass released by the sewage sludge sample during its pyrolysis. The inert conditions required for the pyrolysis process were obtained supplying the bed with a nitrogen flowrate, and the bed temperature was adjusted to either 500 ºC or 600 ºC using a group of three electric resistors. The sewage sludge sample was supplied through the top of the bed in a batch of 10 g. The measurement of the mass released by the sewage sludge sample was employed to determine the evolution of the reaction rate during the pyrolysis, the total amount of volatile matter released, and the pyrolysis time. The pyrolysis tests of sewage sludge in the fluidized bed were conducted using two different bed materials of the same size but different densities: silica sand and sepiolite particles. The higher density of silica sand particles induces a flotsam behavior for the sewage sludge particles which move close to the bed surface. In contrast, the lower density of sepiolite produces a neutrally-buoyant behavior for the sewage sludge particles, which shows a proper circulation throughout the whole bed in this case. The analysis of the evolution of the pyrolysis process in both fluidized beds show that the pyrolysis is faster when buoyancy effects are negligible, i.e. in the bed conformed by sepiolite particles. Moreover, sepiolite was found to show an absorbent capability for the volatile matter released during the pyrolysis of sewage sludge.

Keywords: bubbling fluidized bed, pyrolysis, reaction rate, segregation effects, sewage sludge

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Authors: Abdelatif Gadoum, Djilali Benyoucef, Mouloudj Hadj, Alla Eddine Toubal Maamar, Mohamed Habib Allah Lahoual

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Hydrogen occurs naturally in the form of chemical compounds, most often in water and hydrocarbons. The main objective of this study is 2D modeling of hydrogen production in inductively coupled plasma in methane at low pressure. In the present model, we include the motions and the collisions of both neutral and charged particles by considering 19 species (i.e in total ; neutrals, radicals, ions, and electrons), and more than 120 reactions (electron impact with methane, neutral-neutral, neutral-ions and surface reactions). The results show that the rate conversion of methane reach 90% and the hydrogen production is about 30%.

Keywords: hydrogen production, inductively coupled plasma, fluid model, methane plasma

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Authors: Hyun-Jong Choi, Minjun Kwak, Doo-Won Seo, Sang-Kuk Woo, Sun-Dong Kim

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Solid Oxide Cell(SOC) systems can contribute to the transition to the hydrogen society by utilized as a power and hydrogen generator by the electrochemical reaction with high efficiency at high operation temperature (>750 ℃). La1-xSrxCo1-yFeyO3, which is an air electrode, is occurred stability degradations due to reaction and delamination with yittria stabilized zirconia(YSZ) electrolyte in a water electrolysis mode. To complement this phenomenon SOCs need gadolinium doped ceria(GDC) buffer layer between electrolyte and air electrode. However, GDC buffer layer requires a high sintering temperature and it causes a reaction with YSZ electrolyte. This study carried out low temperature sintering of GDC layer by applying Cu-oxide as a sintering aid. The effect of a copper additive as a sintering aid to lower the sintering temperature for the construction of solid oxide fuel cells (SOFCs) was investigated. GDC buffer layer with 0.25-10 mol% CuO sintering aid was prepared by reacting GDC power and copper nitrate solution followed by heating at 600 ℃. The sintering of CuO-added GDC powder was optimized by investigating linear shrinkage, microstructure, grain size, ionic conductivity, and activation energy of CuO-GDC electrolytes at temperatures ranging from 1100 to 1400 ℃. The sintering temperature of the CuO-GDC electrolyte decreases from 1400 ℃ to 1100 ℃ by adding the CuO sintering aid. The ionic conductivity of the CuO-GDC electrolyte shows a maximum value at 0.5 mol% of CuO. However, the addition of CuO has no significant effects on the activation energy of GDC electrolyte. GDC-LSCF layers were co-sintering at 1050 and 1100 ℃ and button cell tests were carried out at 750 ℃.

Keywords: Co-Sintering, GDC-LSCF, Sintering Aid, solid Oxide Cells

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Authors: Anna Romanova, Mojtaba Mahmoodian, Morteza A. Alani

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Concrete sewer pipes are known to suffer from a process of hydrogen sulfide gas induced sulfuric acid corrosion. This leads to premature pipe degradation, performance failure and collapses which in turn may lead to property and health damage. The above work reports on a field study undertaken in working sewer manholes where the parameters of effluent temperature and pH as well as ambient temperature and concentration of hydrogen sulfide were continuously measured over a period of two months. Early results suggest that effluent pH has no direct effect on hydrogen sulfide build up; on average the effluent temperature is 3.5°C greater than the ambient temperature inside the manhole and also it was observed that hydrogen sulfate concentration increases with increasing temperature.

Keywords: concrete corrosion, hydrogen sulfide gas, temperature, sewer pipe

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Authors: Milena França Marques

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Due to the climate crisis, several countries such as Brazil began to look for energy alternatives, finding green hydrogen as a possible solution. In addition to not emitting polluting gasses, it also has a large energy capacity, being an excellent alternative for the transport sector, the third sector that emits the most Greenhouse Gases (GHG) in Brazil. Therefore, this work aims to suggest a route for using green hydrogen, through the analysis of plans implemented in other countries, the Brazilian situation, and its difficulties in the development of hydrogen and electromobility, aiming to understand how its value chain works, as well as how to make the Brazilian fleet more efficient and decarbonize. As a result, 68 structuring measures were suggested for the first 5 axes of the National Hydrogen Program (PNH2) using the Three-Year Plan as a basis. Categorizations of measures were also made, definitions of those responsible for their development and implementation, as well as deadlines for them to be met. It is concluded that the study has the potential to promote national energy-environmental mobility transition planning realistically, capable of developing hydrogen and electromobility in Brazil, in addition to contributing to achieving the goals established by its Nationally Determined Contribution (NDC).

Keywords: climate change, electromobility, hydrogen, roadmap

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: A. Babou, Y. Kerboua Ziari, Y. Kerkoub

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The risks of depletion of fossil fuel reserves and environmental problems caused by their consumption cause to consider alternative energy solutions. Hydrogen appears as a serious solution because its combustion produces only water. The objective of this study is to digitally analyze the effect of operating conditions on the process of absorption of hydrogen in a tank of metal hydride alloy Lanthanum - Nickel (LaNi 5). For this modeling of heat transfer and mass in the tank was carried .The results of numerical weather prediction are in good agreement with the experimental results.

Keywords: hydrogen, storage, energy, fuel, simulation

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Authors: Peng Zhang, Cai Liang

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The non-biodegradable plastic wastes have posed severe environmental and ecological contaminations. Numerous technologies, such as pyrolysis, incineration, and landfilling, have already been employed for the treatment of plastic waste. Compared with conventional methods, microwave has displayed unique advantages in the rapid production of hydrogen from plastic wastes. Understanding the interaction between microwave radiation and materials would promote the optimization of several parameters for the microwave reaction system. In this work, various carbon materials have been investigated to reveal microwave heating performance and the ensuing catalytic activity. Results showed that the diversity in the heating characteristic was mainly due to the dielectric properties and the individual microstructures. Furthermore, the gaps and steps among the surface of carbon materials would lead to the distortion of the electromagnetic field, which correspondingly induced plasma discharging. The intensity and location of local plasma were also studied. For high-yield H₂ production, iron nanoparticles were selected as the active sites, and a series of iron/carbon bifunctional catalysts were synthesized. Apart from the high catalytic activity, the iron particles in nano-size close to the microwave skin depth would transfer microwave irradiation to the heat, intensifying the decomposition of plastics. Under microwave radiation, iron is supported on activated carbon material with 10wt.% loading exhibited the best catalytic activity for H₂ production. Specifically, the plastics were rapidly heated up and subsequently converted into H₂ with a hydrogen efficiency of 85%. This work demonstrated a deep understanding of microwave reaction systems and provided the optimization for plastic treatment.

Keywords: plastic waste, recycling, hydrogen, microwave

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Authors: Matteo Nicoli, Gianvito Colucci, Valeria Di Cosmo, Daniele Lerede, Laura Savoldi

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The transport sector is currently responsible for approximately 1/3 of greenhouse gas emissions in Europe. In the wider context of achieving carbon neutrality of the global energy system, different alternatives are available to decarbonizethe transport sector. In particular, while electricity is already the most consumed energy commodity in rail transport, battery electric vehicles are one of the zero-emissions options on the market for road transportation. On the other hand, hydrogen-based fuel cell vehicles are available for road and non-road vehicles. The European Commission is strongly pushing toward the integration of hydrogen in the energy systems of European countries and its widespread adoption as an energy vector to achieve the Green Deal targets. Furthermore, the Italian government is defining hydrogen-related objectives with the publication of a dedicated Hydrogen Strategy. The adoption of energy system optimization models to study the possible penetration of alternative zero-emitting transport technologies gives the opportunity to perform an overall analysis of the effects that the development of innovative technologies has on the entire energy system and on the supply-side, devoted to the production of energy carriers such as hydrogen and electricity. Using an open-source modeling framework such as TEMOA, this work aims to compare the role of hydrogen and electric vehicles in the decarbonization of the transport sector. The analysis investigates the advantages and disadvantages of adopting the two options, from the economic point of view (costs associated with the two options) and the environmental one (looking at the emissions reduction perspectives). Moreover, an analysis on the profitability of the investments in hydrogen and electric vehicles will be performed. The study investigates the evolution of energy consumption and greenhouse gas emissions in different transportation modes (road, rail, navigation, and aviation) by detailed analysis of the full range of vehicles included in the techno-economic database used in the TEMOA model instance adopted for this work. The transparency of the analysis is guaranteed by the accessibility of the TEMOA models, based on an open-access source code and databases.

Keywords: battery electric vehicles, decarbonization, energy system optimization models, fuel cell vehicles, hydrogen, open-source modeling, TEMOA, transport

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Authors: Palash Kumar Mollick, Leire Olazar, Laura Santamaria, Pablo Comendador, Gartzen Lopez, Martin Olazar

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Average calorific value of a mixure of waste plastic is approximately 38 MJ/kg. Present work aims to extract maximum possible energy from a mixure of waste plastic using a DC thermal plasma in a spouted bed reactor. Plasma pyrolysis and steam reforming process has shown a potential to generate hydrogen from plastic with much below of legal limit of producing dioxins and furans as the carcinogenic gases. A spouted bed pyrolysis rector can continuously process plastic beads to produce organic volatiles, which later react with steam in presence of catalyst to results in syngas. lasma being the fourth state of matter, can carry high impact electrons to favour the activation energy of any chemical reactions. Computational Fluid Dynamic (CFD) simulation using COMSOL Multiphysics software has been performed to evaluate performance of a plasma spouted bed reactor in producing contamination free hydrogen as a green energy from waste plastic beads. The simulation results will showcase a design of a plasma spouted bed reactor for converting plastic waste into green hydrogen in a single step process. The high temperature hydrodynamics of spouted bed with plastic beads and the corresponding temperature distribution inside the reaction chamber will be critically examined for it’s near future installation of demonstration plant.

Keywords: green hydrogen, plastic waste, synthetic gas, pyrolysis, steam reforming, spouted bed, reactor design, plasma, dc palsma, cfd simulation

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Authors: Gauthier Lefevre, Holger Kohlmann, Sebastien Saitzek, Rachel Desfeux, Adlane Sayede

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Hydrogen is a promising energy carrier, compatible with the sustainable energy concept. In this context, solid-state hydrogen-storage is the key challenge in developing hydrogen economy. The capability of absorption of large quantities of hydrogen makes intermetallic systems of particular interest. In this study, efforts have been devoted to the theoretical investigation of binary systems with constraints consideration. On the one hand, besides considering hydrogen-storage, a reinvestigation of crystal structures of the palladium-arsenic system shows, with experimental validations, that binary systems could still currently present new or unknown relevant structures. On the other hand, various binary Mg-based systems were theoretically scrutinized in order to find new interesting alloys for hydrogen storage. Taking the effect of pressure into account reveals a wide range of alternative structures, changing radically the stable compounds of studied binary systems. Similar constraints, induced by Pulsed Laser Deposition, have been applied to binary systems, and results are presented.

Keywords: binary systems, evolutionary algorithm, first principles study, pulsed laser deposition

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Authors: Frank Jaksoni Mweta, Nozomu Adachi, Yoshikazu Todaka, Hirokazu Sato, Yuta Sato, Hiromi Miura, Masakazu Kobayashi, Chihiro Watanabe, Yoshiteru Aoyagi

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Advances in the consumption of hydrogen fuel increase demands of high strength steel pipes and storage tanks. However, high strength steels are highly sensitive to hydrogen embrittlement. Because the introduction of hydrogen into steel during the fabrication process or from the environment is unavoidable, it is essential to improve hydrogen embrittlement resistance of high strength steels through microstructural control. In the present study, the heterogeneous nanostructure with a tensile strength of about 1.8 GPa and the homogeneous nanostructure with a tensile strength of about 2.0 GPa of 316LN steels were generated after 92% heavy cold rolling and high-pressure torsion straining, respectively. The heterogeneous nanostructure is composed of twin domains, shear bands, and lamellar grains. The homogeneous nanostructure is composed of uniformly distributed ultrafine nanograins. The influence of heterogeneous and homogenous nanostructures on the hydrogen embrittlement resistance was investigated. The specimen for each nanostructure was electrochemically charged with hydrogen for 3, 6, 12, and 24 hours, respectively. Under the same hydrogen charging time, both nanostructures show almost the same concentration of the diffusible hydrogen based on the thermal desorption analysis. The tensile properties of the homogenous nanostructure were severely affected by the diffusible hydrogen. However, the diffusible hydrogen shows less impact on the tensile properties of the heterogeneous nanostructure. The difference in embrittlement behavior between the heterogeneous and homogeneous nanostructures was elucidated based on the mechanism of the cracks' growth observed in the tensile fractography. The hydrogen embrittlement was suppressed in the heterogeneous nanostructure because the twin domain became an obstacle for crack growth. The homogeneous nanostructure was not consisting an obstacle such as a twin domain; thus, the crack growth resistance was low in this nanostructure.

Keywords: diffusible hydrogen, heterogeneous nanostructure, homogeneous nanostructure, hydrogen embrittlement

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Authors: Thabelo Nelushi, Michael Scurrell, Tumelo Seadira

Abstract:

Global warming is one of the most important environmental issues which arise from occurrence of gases such as carbon dioxide (CO2) and methane (CH4) in the atmosphere. Exposure to these greenhouse gases results in health risk. Hydrogen is regarded as an alternative energy source which is a clean energy carrier for the future. There are different methods to produce hydrogen such as steam reforming, coal gasification etc., however the challenge with these processes is that they emit CO and CO2 gases and are costly. Photocatalytic reforming is a substitute process which is fascinating due to the combination of solar energy and renewable sources and the use of semiconductor materials such as catalysts. TiO2 is regarded as the most promising catalysts. TiO2 nanoparticles prepared by hydrothermal method and Ag/TiO2 are being investigated for photocatalytic production of hydrogen from butanol. The samples were characterized by raman spectroscopy, TEM/SEM, XRD, XPS, EDAX, DRS and BET surface area. 2 wt% Ag-doped TiO2 nanoparticle showed enhanced hydrogen production compared to a non-doped TiO2. The results of characterization and photoactivity shows that TiO2 nanoparticles play a very important role in producing high hydrogen by utilizing solar irradiation.

Keywords: butanol, hydrogen production, silver particles, TiO2 nanoparticles

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Authors: A. Ribeiro, N. Pacheco, M. Soares, N. Valério, L. Nascimento, A. Silva, C. Vilarinho, J. Carvalho

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Hydrogen will play a key role in changing the current global energy paradigm, associated with the high use of fossil fuels and the release of greenhouse gases. This work intended to identify and quantify the potential of Solid Recovered Fuels (SFR) existing in Portugal and project the cost of hydrogen, produced through its steam gasification in different scenarios, associated with the size or capacity of the plant and the existence of carbon capture and storage (CCS) systems. Therefore, it was performed a techno-economic analysis simulation using an ASPEN base model, the H2A Hydrogen Production Model Version 3.2018. Regarding the production of SRF, it was possible to verify the annual production of more than 200 thousand tons of SRF in Portugal in 2019. The results of the techno-economic analysis simulations showed that in the scenarios containing a high (200,000 tons/year) and medium (40,000 tons/year) amount of SFR, the cost of hydrogen production was competitive concerning the current prices of hydrogen. The results indicate that scenarios 1 and 2, which use 200,000 tons of SRF per year, have lower hydrogen production values, 1.22 USD/kg H2 and 1.63 USD/kg H2, respectively. The cost of producing hydrogen without carbon capture and storage (CCS) systems in an average amount of SFR (40,000 tons/year) was 1.70 USD/kg H2. In turn, scenarios 5 (without CCS) and 6 (with CCS), which use only 683 tons of SFR from urban sources, have the highest costs, 6.54 USD/kg H2 and 908.97 USD/kg H2, respectively. Therefore, it was possible to conclude that there is a huge potential for the use of SRF for the production of hydrogen through steam gasification in Portugal.

Keywords: gasification, hydrogen, solid recovered fuels, techno-economic analysis, waste-to-energy

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Authors: Derradji Chebli, Abdallah Bouguettoucha, Zoubir Manaa, Amrane Abdeltif

Abstract:

Pharmaceutical products, such as sulfamethoxazole (SMX) are rejected in the environment at trace level by human and animals (ng/L to mg/L), in their original form or as byproducts. Antibiotics are toxic contaminants for the aquatic environment, owing to their adverse effects on the aquatic life and humans. Even at low concentrations, they can negatively impact biological water treatment leading to the proliferation of antibiotics-resistant pathogens. It is therefore of major importance to develop efficient methods to limit their presence in the aquatic environment. In this aim, advanced oxidation processes (AOP) appear relevant compared to other methods, since they are based on the production of highly reactive free radicals, and especially ●OH. The objective of this work was to evaluate the degradation of SMX by microwave-assisted Fenton reaction (MW/Fe/H2O2). Hydrogen peroxide and ferrous ions concentrations, as well as the microwave power were optimized. The results showed that the SMX degradation by MW/Fe/H2O2 followed a pseudo-first order kinetic. The treatment of 20 mg/L initial SMX by the Fenton reaction in the presence of microwave showed the positive impact of this latter owing to the higher degradation yields observed in a reduced reaction time if compared to the conventional Fenton reaction, less than 5 min for a total degradation. In addition, increasing microwave power increased the degradation kinetics. Irrespective of the application of microwave, the optimal pH for the Fenton reaction remained 3. Examination of the impact of the ionic strength showed that carbonate and sulfate anions increased the rate of SMX degradation.

Keywords: antibiotic, degradation, elimination, fenton, microwave, polluant

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Authors: Alvaro Ramírez, Martín Muñoz-Morales, Ester L. Fernández, Javier Llanos

Abstract:

Carbon blacks are value-added materials typically produced through the incomplete combustion or thermal decomposition of hydrocarbons. This material has been used as catalysts in many different applications, but in last decade it has been explored its potential in green chemistry applications. Among them, the electrochemical production of H2O2 has attracted many interests because of their properties as high oxidant capacity or their industrial interest as bleaching agent. Carbon blacks are commonly used in this application in a catalytic ink that it is drop-casted on supporting electrodes and act as catalysts for the electrochemical production of H₂O₂ through oxygen reduction reaction (ORR). However, according with the different structural and electrochemical behavior of each type, applications might be different. In this line the term ‘carbon black’, has to be considered as a generic name that do not guarantee any properties if any further description was mentioned. In fact, different specific surface area, surface functional groups, porous structure and electro catalysts effect seem very important for electrochemical applications and considerable differences were found during the analysis of four type of carbon blacks. Thus, the aim of this work is to study the evolution of main properties already mentioned to differentiate among some types of carbon blacks and the suitable ones for the ORR to produce H₂O₂ with improved selectivity and efficiency. Results indicate that number and size of porous is one of the key parameters but also the surface functional groups both highly related to the overall process efficiency.

Keywords: carbon blacks, oxygen reduction reaction, hydrogen peroxide, porosity, surface functional groups

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