Results 161 to 170 of about 51,825 (244)

Dynamic disordering in discrete states: Disconnected hopping boosts anharmonicity in CuInP₂S₆. [PDF]

Sci Adv
Wang B, Yan H, Huang J, Yan X, Huan C, Lischner J, Ke Q, Cai Y.   +7 more
europepmc   +1 more source

Ruthenium‐Titania Interface‐Mediated Water Activation for High Turnover Frequency in Alkaline Hydrogen Evolution

Carbon Energy, EarlyView.
Heterostructured interfaces can accelerate hydrogen evolution by improving water dissociation, yet their underlying mechanisms remain unclear. This study combines in situ Raman spectroscopy and density functional theory to reveal how the RuO2/TiO2 interface promotes both water dissociation and hydrogen adsorption, providing new insights into the ...
Dwi Sakti Aldianto Pratama, Andi Haryanto, Hyun Woo Lim, Chan Woo Lee   +3 more
wiley   +1 more source

Density functional study of PuC and PuC_0.75O_0.25. [PDF]

RSC Adv
Yang R, Zhang Z, Tang B.
europepmc   +1 more source

Molecular Dynamics Simulations of γ‐Belite(010)–Water Interfaces With High‐Dimensional Neural Network Potentials

Chemistry – A European Journal, EarlyView.
Several γ$\gamma$‐belite(010)–water interfaces have been studied by molecular dynamics simulations using a high‐dimensional neural network potential. The structure and reactivity of interfacial water have been analyzed and two types of surface defects could be identified, which indicate the possible existence of a wide range of surface structures ...
Bernadeta Prus, Jörg Behler
wiley   +1 more source

Enhancing gas sensing and optoelectronic properties of rutile TiO₂ <i>via</i> transition metal doping: a DFT + <i>U</i> study. [PDF]

RSC Adv
Tirfie Zegbreal L, Aberra N, Motaung DE, Werta SZ, Hone FG.   +4 more
europepmc   +1 more source

Molten‐Salt‐Mediated Chemical Looping Oxidative Dehydrogenation of Ethane with In‐Situ Carbon Capture and Utilization

ChemSusChem, Volume 18, Issue 6, March 15, 2025.
A sustainable alternative to steam cracking, the molten‐salt‐mediated oxidative dehydrogenation (MM‐ODH) of ethane (C2H6) in Li2CO3‐Na2CO3‐K2CO3 (LNK) couples thermal cracking with melt‐mediated CO2 capture to realize commercially competitive C2H4 and CO yields. LNK composition strongly influences MM‐ODH process outcomes.
Kyle Vogt‐Lowell, Dennis Chacko, Kunran Yang, Jace Carsten, Junchen Liu, Matthew Housley, Fanxing Li   +6 more
wiley   +1 more source

Sensing of Nitroaromatics Using Substituted Nitrene-Functionalized Boron Carbide Nanosurfaces. [PDF]

ACS Omega
Baachaoui S, Aldulaijan S, Raouafi N.
europepmc   +1 more source

Ultrafast Transitions in X‐Ray Irradiated Solids

Contributions to Plasma Physics, EarlyView.
ABSTRACT In this review, we present current developments on modeling ultrafast transitions in solids triggered by intense, atto‐ to femtosecond pulses from X‐ray free electron lasers. This specific irradiation regime requires dedicated simulation tools based on theoretical and computational methods, involving the elements of classical and quantum ...
Sebastião Antunes, Konrad J. Kapcia, Vladimir Lipp, Beata Ziaja   +3 more
wiley   +1 more source

First-Principles insights into group-V impurities and their impact on germanium detector performance. [PDF]

Sci Rep
Aryal S, Batista ER, Wang G.
europepmc   +1 more source

ZnO‐Coated Silicon Oxide Nano‐Anode: Synergistic Enhancement of Cycling and Thermal Stability of Lithium‐Ion Batteries

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Lithium‐ion battery anodes that maintain good performance and excellent stability under high temperature conditions. Silicon oxide (SiO) has great potential as a high‐capacity anode for lithium‐ion batteries, but its practical use is limited by excessive volume expansion (>200%) and rapid capacity fade, especially at high temperatures.
Keren Shi, Wende Yi, Weikang Su, Qiaowei Xiao, Ziyan Wang, Xiaoyu Li, Jingyang Mu, Wufei Tang, Zhihan Peng, Huiqin Yao   +9 more
wiley   +1 more source