Searched for: subject%3A%22density%255C%252Bfunctional%255C%252Btheory%22
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Sagar, S. (author), Sluiter, M.H.F. (author), Dey, P. (author)
Rapid developments in the field of hydrogen energy have prompted the need for safe and efficient hydrogen transportation and storage. Steels form the backbone of the current energy infrastructure and thus offer a fast and cost-effective solution. Their excellent mechanical properties are attributed to the underlying microstructure which...
journal article 2024
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Wei, Z. (author)
Photoinduced charge transfer (CT) is a fundamental photophysical process that prevails in nature but also plays a pivotal role in various technological fields. This thesis describes spectroscopic studies on photoinduced CT in donor-bridge-acceptor (DBA) systems and their derivatives. Throughout this work, we employ femtosecond transient...
doctoral thesis 2023
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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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Kolganov, A.A. (author), Avadakkam, S.A. (author), Pidko, E.A. (author)
Rational plastic recycling is critical for addressing the environmental challenges associated with plastic waste. Among the various recycling methods, chemical recycling, particularly via homogeneous catalysis, holds promise for converting plastic waste into valuable products. Post-consumer polymer wastes could present a challenge for...
journal article 2023
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Llusar, Jordi (author), du Fossé, I. (author), Hens, Zeger (author), Houtepen, A.J. (author), Infante, Ivan (author)
Although density functional theory (DFT) calculations have been crucial in our understanding of colloidal quantum dots (QDs), simulations are commonly carried out on QD models that are significantly smaller than those generally found experimentally. While smaller models allow for efficient study of local surface configurations, increasing the...
journal article 2023
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Zhao, Yingliang (author), Sun, Yong (author), Guo, Z. (author), Sun, Xiaogang (author), Qiu, Jingping (author)
The aim of this study was to improve the immobilization capacity of a binder prepared from As-containing biohydrometallurgy waste (BAW) on arsenic (As) by modifying it with halloysite nanotubes (HNTs) and biochar (BC). The study investigated the influence of HNTs and BC on the chemical fractions and leaching characteristics of As, as well as...
journal article 2023
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Zhao, Yingliang (author), Sun, Yong (author), Guo, Z. (author), Sun, Xiaogang (author), Qiu, Jingping (author)
The aim of this study was to improve the immobilization capacity of a binder prepared from As-containing biohydrometallurgy waste (BAW) on arsenic (As) by modifying it with ferric/ferrous salts. The study investigated the chemical fractions of As and its leaching characteristics. Results indicated that the addition of ferric/ferrous salts...
journal article 2023
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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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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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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), 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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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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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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Jung, Chanwon (author), Dutta, B. (author), Dey, P. (author), Jeon, Seong jae (author), Han, Seungwoo (author), Lee, Hyun Mo (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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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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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
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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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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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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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