Search results for: Detlef Heck

Authors: Manjusha C. Padole, Parag A. Deshpande

Abstract:

Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

Procedia PDF Downloads 198

Authors: Gabor Varga, Krisztina Karadi, Zoltan Konya, Akos Kukovecz, Pal Sipos, Istvan Palinko

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Nickel can efficiently replace palladium in the Heck, Suzuki and Negishi reactions. This study focuses on the synthesis and catalytic application of Ni(II)-containing layered double hydroxides (LDHs) and layered triple hydroxides (LTHs). Our goals were to incorporate Ni(II) ions among the layers of LDHs or LTHs, or binding it to their surface or building it into their layers in such a way that their catalytic activities are maintained or even increased. The LDHs and LTHs were prepared by the co-precipitation method using ethylene glycol as co-solvent. In several cases, post-synthetic modifications (e.g., thermal treatment) were performed. After optimizing the synthesis conditions, the composites displayed good crystallinity and were free of byproducts. The success of the syntheses and the post-synthetic modifications was confirmed by relevant characterization methods (XRD, SEM, SEM-EDX and combined IR techniques). Catalytic activities of the produced and well-characterized solids were investigated through the Heck reaction. The composites behaved as efficient, recyclable catalysts in the Heck reaction between 4-bromoanisole and styrene. Through varying the reaction parameters, we were able to obtain acceptable conversions under mild conditions. Our study highlights the possibility of the application of Ni(II)-containing composites as efficient catalysts in coupling reactions.

Keywords: layered double hydroxide, layered triple hydroxide, heterogeneous catalysis, heck reaction

Procedia PDF Downloads 152

Authors: Bernhard Bauer, Thomas Meixner, Amir Dini, Detlef Heck

Abstract:

The inner city building stock is characterized by different types of buildings of different decades and centuries and different types of historical constructions. Depending on the natural growth of a city, those types are often located in downtown areas and the surrounding suburbs. Since the population is becoming older and the variation of the different social requirements spread with the so-called 'Silver Society', city quarters have to be seen alternatively. If an area is very attractive for young students to live there because of the busy nightlife, it might not be suitable for the older society. To identify 'Location Types A, B, C' for different user groups, qualitative interviews with 24 citizens of the city of Graz (Austria) have been carried out, in order to identify the most important values for making a location or city quarter 'A', 'B', or 'C'. Furthermore these acknowledgements have been put into a softwaretool for predicting locations that are the most suitable for certain user groups. On the other hands side, investors or owners of buildings can use the tool for determining the most suitable user group for the location of their building or construction project in order to adapt the project or building stock to the requirements of the users.

Keywords: building stock, location parameters, inner city population, built environment

Procedia PDF Downloads 296

Authors: Markus Heck, Hans Vettiger

Abstract:

Small and medium-sized enterprises (SME) are the backbone of central Europe’s economies and have a significant contribution to the gross domestic product. Production planning and scheduling (PPS) is still a crucial element in manufacturing industries of the 21st century even though this area of research is more than a century old. The topic of PPS is well researched especially in the context of large enterprises in the manufacturing industry. However, the implementation of PPS methodologies within SME is mostly unobserved. This work analyzes how PPS is implemented in SME with the geographical focus on Switzerland and its vicinity. Based on restricted resources compared to large enterprises, SME have to face different challenges. The real problem areas of selected enterprises in regards of PPS are identified and evaluated. For the identified real-life problem areas of SME clear and detailed recommendations are created, covering concepts and best practices and the efficient usage of PPS. Furthermore, the economic and entrepreneurial value for companies is lined out and why the implementation of the introduced recommendations is advised.

Keywords: central Europe, PPS, production planning, SME

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Authors: Dalia Salem, Detlef Schulz

Abstract:

As Germany pursues its ambitious plan towards a power system based on renewable energy sources, the necessity to establish steady, robust microgrids becomes more evident. Inside the microgrid, there is at least one grid-forming inverter responsible for generating the coupling voltage and stabilizing the system frequency within the standardized accepted limits when the microgrid is forced to operate as a stand-alone power system. Grid-forming control for distributed inverters is required to enable steady control of a low-inertia power system. In this paper, a designed droop control technique is tested at the controller of an inverter as a component of a hardware test bed to understand the microgrid behavior in two modes of operation: i) grid-connected and ii) operating in islanding mode. This droop technique includes many current and voltage inner control loops, where the Q-V and P-f droop provide the required terminal output voltage and frequency. The technique is tested first in a simulation model of the inverter in MATLAB/SIMULINK, and the results are compared to the results of the hardware laboratory test. The results of this experiment illuminate the pivotal role of the grid-forming inverter in facilitating microgrid resilience during grid disconnection events and how microgrids could provide the functionality formerly provided by synchronous machinery, such as the black start process.

Keywords: microgrid, grid-forming inverters, droop-control, islanding-operation

Procedia PDF Downloads 49

Authors: Dounya Barrit, Ming-Chun Tang, Hoang Dang, Kai Wang, Detlef-M. Smilgies, Aram Amassian

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Several deposition methods have been developed for perovskite film preparation. The one-step spin-coating process has emerged as a more popular option thanks to its ability to produce films of different compositions, including mixed cation and mixed halide perovskites, which can stabilize the perovskite phase and produce phases with desired band gap. The two-step method, however, is not understood in great detail. There is a significant need and opportunity to adopt the two-step process toward mixed cation and mixed halide perovskites, but this requires deeper understanding of the two-step conversion process, for instance when using different cations and mixtures thereof, to produce high-quality perovskite films with uniform composition. In this work, we demonstrate using in situ investigations that the conversion of PbI₂ to perovskite is largely dictated by the state of the PbI₂ precursor film in terms of its solvated state. Using time-resolved grazing incidence wide-angle X-Ray scattering (GIWAXS) measurements during spin coating of PbI₂ from a DMF (Dimethylformamide) solution we show the film formation to be a sol-gel process involving three PbI₂-DMF solvate complexes: disordered precursor (P₀), ordered precursor (P₁, P₂) prior to PbI₂ formation at room temperature after 5 minutes. The ordered solvates are highly metastable and eventually disappear, but we show that performing conversion from P₀, P₁, P₂ or PbI₂ can lead to very different conversion behaviors and outcomes. We compare conversion behaviors by using MAI (Methylammonium iodide), FAI (Formamidinium Iodide) and mixtures of these cations, and show that conversion can occur spontaneously and quite rapidly at room temperature without requiring further thermal annealing. We confirm this by demonstrating improvements in the morphology and microstructure of the resulting perovskite films, using techniques such as in situ quartz crystal microbalance with dissipation monitoring, SEM and XRD.

Keywords: in situ GIWAXS, lead iodide, mixed cation, perovskite solar cell, sol-gel process, solvate phase

Procedia PDF Downloads 122