Searched for: subject%3A%22density%255C%2Bfunctional%255C%2Btheory%22
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Tan, C. (author)Historically, viruses have always been the causative agent of most human diseases. As one of the most devastating pandemics in human history, the COVID-19 pandemic, associated with SARS-CoV-2, is responsible for tens of millions of casualties in the world since the end of 2019. Meanwhile, it also has destabilized global economics. Therefore, in...doctoral thesis 2023
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Habibi, P. (author), Saji, Tijin H.G. (author), Vlugt, T.J.H. (author), Moultos, O. (author), Dey, P. (author)Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H<sub>2</sub>) binding energies and capacities in 2D boron-based materials. However, it is unclear if and how these dopants affect H<sub>2</sub> dissociation and chemisorption. Using density functional theory (DFT) and nudged elastic band (NEB) calculations, reaction...journal article 2022
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Nokelainen, Johannes (author), Barbiellini, Bernardo (author), Kuriplach, Jan (author), Eijt, S.W.H. (author), Ferragut, Rafael (author), Li, Xin (author), Kothalawala, Veenavee (author), Suzuki, Kosuke (author), Hafiz, Hasnain (author), Bansil, Arun (author)Reduction-oxidation (redox) reactions that transfer conduction electrons from the anode to the cathode are the fundamental processes responsible for generating power in Li-ion batteries. Electronic and microstructural features of the cathode material are controlled by the nature of the redox orbitals and how they respond to Li intercalation....review 2022
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Brimley, Paige (author), Almajed, Hussain (author), Alsunni, Yousef (author), Alherz, Abdulaziz W. (author), Bare, Zachary J.L. (author), Smith, W.A. (author), Musgrave, Charles B. (author)Renewably driven, electrochemical conversion of carbon dioxide into value-added products is expected to be a critical tool in global decarbonization. However, theoretical studies based on the computational hydrogen electrode largely ignore the nonlinear effects of the applied potential on the calculated results, leading to inaccurate...journal article 2022
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Maduro, L.A. (author), van Heijst, S.E. (author), Conesa Boj, S. (author)The phenomenon of polytypism, namely unconventional crystal phases displaying a mixture of stacking sequences, represents a powerful handle to design and engineer novel physical properties in two-dimensional (2D) materials. In this work, we characterize from first-principles the optoelectronic properties associated with the 2H/3R polytypism...journal article 2022
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Valizadeh, Solmaz (author), Naji, Leila (author), Karimi, Mohammad (author), Sarabadani Tafreshi, Saeedeh (author), Heijman, Sebastiaan (author), de Leeuw, Nora H. (author)The type and loading level of oxygen-containing functional groups on graphene oxide (GO) nanosheets significantly affect the size and alignment of nanochannels formed between the GO nanosheets and the separation performance of laminar GO membranes. Here, we demonstrate how double-oxidation of GO leads to the higher surface charge of GO...journal article 2022
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Maduro, L.A. (author)The family of transitionmetal dichalcogenides offer a unique platformfor electronic and optical tunability due to the sensitivity to their dimensional configuration, edge terminations, and varying crystal phases. In this thesis we focus on structures based on the transition metal dichalcogenides MoS2 and WS2. We study how different crystal...doctoral thesis 2021
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Tijin Hanno Geo Saji, Tijin Hanno Geo Saji (author)Climate change is one of the top global issues that the United Nations has identified that can adversely impact people all around the globe. Moving towards a hydrogen economy can reduce greenhouse emissions produced from burning fossil fuels which is one of the biggest contributors to global warming and climate change. Hydrogen fuel has a high...master thesis 2021
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van Lottum, Anouk (author)Trivalent chromium (Cr(III)) is one of the most promising non-toxic replacements for hexavalent chromium (Cr(VI)) coatings in the steel packaging industry. The application of a chromium layer to packaging steel is essential for providing a protective layer on the steel packaging’s external surface area, which prevents corrosion during its use....master thesis 2021
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Vos, Aart (author)The best available catalysts for the reduction of carbonyl groups in ketones are<br/>currently based on rare metals such as platinum, osmium or ruthenium. The developmentof alternative catalysts made from more abundant metal such as manganese offers chances to increase sustainability and cost efficiency. Analysing and predicting chemical and...bachelor thesis 2021
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Ma, C. (author), Vasileiadis, A. (author), Wolterbeek, H.T. (author), Denkova, A.G. (author), Serra Crespo, P. (author)The potential of the metal–organic framework UiO-66 and its functionalized derivatives for their utilization in the <sup>99</sup>Mo/<sup>99m</sup>Tc generator was assessed. Molybdenum adsorption experiments, structure characterization, molecular simulations and column experiments with molybdenum-99 were carried out. The results showed that...journal article 2021
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Habibi, P. (author), Vlugt, T.J.H. (author), Dey, P. (author), Moultos, O. (author)Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B2O) for H2...journal article 2021
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Veerapandiyan, Vignaswaran (author), Popov, Maxim N. (author), Mayer, Florian (author), Spitaler, Jürgen (author), Svirskas, Sarunas (author), Kalendra, Vidmantas (author), Lins, Jonas (author), Canu, Giovanna (author), Braga Groszewicz, P. (author)It is well known that disordered relaxor ferroelectrics exhibit local polar correlations. The origin of localized fields that disrupt long-range polar order for different substitution types, however, is unclear. Currently, it is known that substituents of the same valence as Ti<sup>4+</sup> at the B-site of barium titanate lattice produce...journal article 2021
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van Gog, H. (author)Aluminum hydrate dehydration interfaces were studied using a van der Waals density functional. The interface configurations investigated here as a first exploration of possible interface geometries, were all found to have a reasonable probability of occurring. From gibbsite/boehmite and boehmite/γ-Al<sub>2</sub>O<sub>3</sub> interface...journal article 2021
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Sunnardianto, G.K. (author), Bokas, George (author), Hussein, A.H.A. (author), Walters, C.L. (author), Moultos, O. (author), Dey, P. (author)A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H<sub>2</sub> storage. The study reveals H<sub>2</sub> desorption from hydrogenated defective graphene structure, V<sub>222</sub>, to be exothermic. H<sub>2</sub> adsorption and desorption processes...journal article 2021
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Krieger, A.M. (author), Pidko, E.A. (author)Selectivity control is one of the most important functions of a catalyst. In asymmetric catalysis the enantiomeric excess (e.e.) is a property of major interest, with a lot of effort dedicated to developing the most enantioselective catalyst, understanding the origin of selectivity, and predicting stereoselectivity. Herein, we investigate the...journal article 2021
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Jung, Chanwon (author), Dutta, B. (author), Dey, P. (author), Jeon, Seong jae (author), Han, Seungwoo (author), Lee, H. (author), Park, Jin Seong (author), Yi, Seong Hoon (author), Choi, Pyuck Pa (author)Tailoring nanostructures is nowadays a common approach for enhancing the performance of thermoelectric Heusler compounds by decreasing the thermal conductivity without significantly affecting the electrical conductivity. However, the most widely reported method for obtaining nanostructured thermoelectrics, an approach based on crushing as...journal article 2021
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Liang, Qiuhua (author), Brocks, Geert (author), Sinha, V. (author), Bieberle-Hütter, Anja (author)In the quest for active and inexpensive (photo)electrocatalysts, atomistic simulations of the oxygen evolution reaction (OER) are essential for understanding the catalytic process of water splitting at solid surfaces. In this paper, the enhancement of the OER by first-row transition-metal (TM) doping of the abundant semiconductor ZnO was...journal article 2021
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Sagar, S. (author), Popovich, V. (author), Kömmelt, Pascal (author), Dey, P. (author)Controlling the detrimental effect of hydrogen on the mechanical behaviour of advanced high strength steels is decisive for their application. Precipitates in steels can be useful in irreversibly trapping the hydrogen atoms, thereby preventing their diffusion to critical regions in the microstructure where they can be most detrimental. In...conference paper 2021
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Rao, Ziyuan (author), Dutta, B. (author), Körmann, F.H.W. (author), Lu, Wenjun (author), Zhou, Xuyang (author), Liu, Chang (author), da Silva, Alisson Kwiatkowski (author), Wiedwald, Ulf (author), Spasova, Marina (author), Farle, Michael (author), Ponge, Dirk (author), Gault, Baptiste (author), Neugebauer, Jörg (author), Raabe, Dierk (author), Li, Zhiming (author)Since its first emergence in 2004, the high-entropy alloy (HEA) concept has aimed at stabilizing single- or dual-phase multi-element solid solutions through high mixing entropy. Here, this strategy is changed and renders such massive solid solutions metastable, to trigger spinodal decomposition for improving the alloys’ magnetic properties....journal article 2021
Searched for: subject%3A%22density%255C%2Bfunctional%255C%2Btheory%22
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