Searched for: subject%3A%22first%255C+principles%22
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Khossossi, N. (author), Singh, Deobrat (author), Essaoudi, Ismail (author), Ahuja, Rajeev (author), Ainane, Abdelmajid (author)
Lithium–sulfur (Li–S) batteries, renowned for their potential high energy density, have attracted attention due to their use of earth-abundant elements. However, a significant challenge lies in developing suitable materials for both lithium-based anodes, which are less prone to lithium dendrite formation, and sulfur-based cathodes. This...
journal article 2024
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Xie, Weihang (author), Deng, Zeyu (author), Liu, Zhengyu (author), Famprikis, T. (author), Butler, Keith T. (author), Canepa, Pieremanuele (author)
Extended defects, including exposed surfaces and grain boundaries (GBs), are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These defects can alter the mechanical and electronic properties of solid electrolytes, with direct manifestations in the performance of ASSBs. Here, by building a...
journal article 2024
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Guo, Baotong (author), Wen, Minzhen (author), Tang, Hongyu (author), Lishik, Sergey (author), Fan, X. (author), Zhang, Kouchi (author), Fan, J. (author)
MAlSiN<sub>3</sub>:Eu<sup>2+</sup> (M = Ca, Sr) is commonly used in high-power phosphor-converted white-light-emitting diodes and laser diodes to promote their color-rendering index. However, the wide application of this phosphor is limited by the degradation of its luminescent properties in high-temperature, high-humidity, and high-sulfur...
journal article 2024
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Lagerweij, Jelle (author)
In this work, the added value of machine learning (ML) molecular force fields (FF) for the community of molecular simulations is showcased by successfully calculating transport properties of aqueous potassium hydroxide (KOH (aq)). Classical FFs use relatively simple interatomic potentials to simulate the nano scale. These simulations can predict...
master thesis 2023
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Živković, Aleksandar (author), Solsona-Delgado, Vanessa (author), van der Linden, B. (author), de Leeuw, Nora H. (author), Melián-Cabrera, Ignacio (author)
A descriptor of active CuO-ZnO(Al<sub>2</sub>O<sub>3</sub>) methanol-synthesis and water–gas-shift catalysts is the presence of high-temperature carbonates (HT-CO<sub>3</sub>) in the oxidic catalyst precursor. Previous reports have shown that such HT-CO<sub>3</sub> lead to an appropriate interaction between the oxides; as a result, a high Cu...
journal article 2023
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Bagemihl, I. (author), Cammann, Lucas (author), Pérez-Fortes, Mar (author), van Steijn, V. (author), van Ommen, J.R. (author)
The production of base chemicals by electrochemical conversion of captured CO<sub>2</sub> has the potential to close the carbon cycle, thereby contributing to a future energy transition. With the feasibility of low-temperature electrochemical CO<sub>2</sub> conversion demonstrated at lab scale, research is shifting toward optimizing...
journal article 2023
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Zhao, Yingliang (author), Sun, Yong (author), Guo, Z. (author), Qiu, Jingping (author), Sun, Xiaogang (author)
Hazardous wastes are commonly immobilized using cementitious materials. Ettringite (Ca<sub>6</sub>Al<sub>2</sub>(OH)<sub>12</sub>(SO<sub>4</sub>)<sub>3</sub>∙26H<sub>2</sub>O) is one of the main components of hydrated cement and is known to stabilize anionic species. Thus, it is a promising material for the stabilization of arsenate (As(V))...
journal article 2023
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Jain, Prateek (author)
<br/> Boron-based two-dimensional materials showcase promise in variety of fields like hydrogen storage, fabrication of electronic devices and catalytic applications. These materials have garnered interest owing to their unique properties such as high electron mobility, high gravimetric capacity for hydrogen especially after metal decoration,...
master thesis 2022
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Wang, Jian (author), Qin, Hongbo (author), Chen, Junfu (author), Yang, Daoguo (author), Zhang, Kouchi (author)
In this study, first-principles calculations were utilized to investigate the lattice constants, elastic constants, and mechanical properties of gold–copper (Au–Cu) intermetallic compounds (IMCs), including AuCu3, AuCu, and Au3Cu. We also verified the direction dependence of the Young’s modulus, shear modulus, and Poisson’s ratio of the...
journal article 2022
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Tan, C. (author), Zhou, Quan (author), Liu, X. (author), Zhang, Kouchi (author), Ye, H. (author), Wu, Qibao (author)
Combining the first principles calculations and the non-equilibrium Green’s function formalisms, we decipher the structural, electronic, and transport properties of boron phosphide (BP) with hydrogenation. Hydrogenated BP monolayer is an indirect semiconductor with a wide-bandgap of 3.76 eV that is favorable in power devices. We find that the...
journal article 2022
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Jiang, Jing (author), Wang, S. (author), Liu, X. (author), Liu, Jianhui (author), Li, Jun (author), Zhou, Dexiang (author), Zhang, Kouchi (author), Ye, H. (author), Tan, C. (author)
High electric-field stress is an effective solution to the recovery of irradiated devices. In this paper, the dependence of the recovery level on the magnitude of gate voltage and duration is investigated. Compared with the scheme of high gate-bias voltage with a short stress time, the transfer characteristics are significantly recovered by...
journal article 2022
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Sui, Congbiao (author), de Vos, P. (author), Stapersma, D. (author), Visser, K. (author), Hopman, J.J. (author), Ding, Yu (author)
Analysis of ship propulsion system performance is often performed using detailed hydrodynamic models to assess load changes, which are subsequently compared to static engine limits, or by detailed engine models that are rarely integrated with sufficiently detailed propulsion models for load change estimation. To investigate the dynamic engine...
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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Yang, Huiru (author), Li, Junfeng (author), Shao, Ziyuan (author), Tan, C. (author), Gao, Chenshan (author), Cui, Hongyuan (author), Tang, Xiaosheng (author), Liu, Yufei (author), Zhang, Kouchi (author), Ye, H. (author)
The development of high-performance gas sensing materials is one of the development trends of new gas sensor technology. In this work, in order to predict the gas-sensitive characteristics of HfSe<sub>2</sub> and its potential as a gas-sensitive material, the interactions of nonmetallic element (O, S, Te) doped HfSe<sub>2</sub> monolayer and...
journal article 2022
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Keshavarz, Fatemeh (author), Kavun, V. (author), van der Veen, M.A. (author), Repo, Eveliina (author), Barbiellini, Bernardo (author)
Selective separation of rare earth elements (REEs) from solutions of mixed heavy and light metals by solid adsorbents is an important challenge in the fields of water treatment and metal recovery. The main challenge is water instability of many adsorbents, specifically metal–organic frameworks (MOFs), and their low selectivity. Grafting...
journal article 2022
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Peet, Wieger (author)
The use of fossil fuels and their impact on humans and nature is becoming a bigger concern worldwide. An interesting concept to lower polluting emissions coming from maritime engines is the combined use of a dual-fuel engine and an underwater exhaust system. In the dual-fuel engine natural gas is used as the main fuel type. It is seen as a...
master thesis 2021
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Sui, Congbiao (author)
The shipping industry, which remains the backbone of international merchandise trade, is striving to reduce its operational cost and more importantly its environment impact. New ships need meet the EEDI (Energy Efficiency Design Index) requirements of IMO (International Maritime Organization). However, the current EEDI is not able to accurately...
doctoral thesis 2021
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Sberna, P.M. (author), Fang, Piet Xiaowen (author), Fang, C. (author), Nihtianova, S. (author)
The discovery of the extremely shallow amorphous boron-crystalline silicon heterojunction occurred during the development of highly sensitive, hard and robust detectors for low-penetration-depth ionizing radiation, such as ultraviolet photons and low-energy electrons (below 1 keV). For many years it was believed that the junction created by...
review 2021
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Batashev, I. (author), de Wijs, G. A. (author), van Dijk, N.H. (author), Brück, E.H. (author)
The physical properties of the extensively studied Fe<sub>2</sub>P material family, well-known for its promising magnetocaloric qualities are greatly influenced by the unit-cell parameters of this hexagonal system. This sensitivity of the various magnetocaloric properties to structural parameters is particularly important for developing a...
journal article 2021
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Ding, Chao (author), Wang, Jian (author), Liu, Tianhan (author), Qin, Hongbo (author), Yang, Daoguo (author), Zhang, Kouchi (author)
Full intermetallic compound (IMC) solder joints present fascinating advantages in high-temperature applications. In this study, the mechanical properties and elastic anisotropy of η’-Cu6Sn5 and Cu3Sn intermetallic compounds were investigated using first-principles calculations. The values of single-crystal elastic constants, the elastic (E),...
journal article 2021
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