Results 91 to 100 of about 141,196 (301)

The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study

Advanced Science, EarlyView.
Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley   +1 more source

Reflections on the thermodynamic optimization of thermoelectric generators

, 2013
Les phénomènes thermoélectriques sont un moyen de convertir directement l’énergie thermique en énergie électrique ; ils sont à ce titre au cœur de nombreuses recherches dans le domaine de l’énergétique. Au-delà de l’optimisation des matériaux constituants les générateurs thermoélectriques, il est également nécessaire de mener une réflexion sur la ...
openaire   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

MetalCenter‐Dependent Selectivity Divergence in MN4 Single‐Atom Catalysts for Aerobic HMF Oxidation

Advanced Science, EarlyView.
Two single‐atom catalysts with M‐N4 configurations (FeN4 and CoN4) were developed for selective HMF oxidation. FeN4 achieves 93.9% selectivity toward FFCA via superoxide anions (O2•−), while CoN4 preferentially produces FDCA through hydroxyl radicals (•OH). DFT calculations reveal that distinct adsorption energies and charge redistribution at the metal
Haoyu Wang, Zhilong Ye, Weihao Wang, Zhi Hu, Qing Tian, Jie Gao, Lianbing Zhang   +6 more
wiley   +1 more source

First principles exploration of narrow bandgap semiconductors X2CeY2 (X = Li, Na, K; Y = N, P) for infrared responsive solar energy applications

Physics Open
In the framework of the first-principles approach, the present paper focuses on X2CeY2 (X = Li, Na, K; Y = N, P) compounds by investigating the structural, mechanical, electronic, optical and thermal properties. This was followed by Geometry Optimization
A. Hossain, M.A. Islam, A.K.M. Hasan, M.M. Haque, Huda Abdullah, Md. Akhtaruzzaman, M.M. Uddin   +6 more
doaj   +1 more source

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

Active learning of ternary alloy structures and energies

npj Computational Materials
Machine learning models with uncertainty quantification have recently emerged as attractive tools to accelerate the navigation of catalyst design spaces in a data-efficient manner.
Gaurav Deshmukh, Noah J. Wichrowski, Nikolaos Evangelou, Pushkar G. Ghanekar, Siddharth Deshpande, Ioannis G. Kevrekidis, Jeffrey Greeley   +6 more
doaj   +1 more source

Constructal design for a clover-shaped high conductivity channel in a square heat generating body

Case Studies in Thermal Engineering
Constructal design of a square heat generating body with a clover-shaped high thermal conductivity channel is carried out. The research focuses on minimizing the maximum temperature difference and the entropy generation rate by releasing degrees of ...
Lingen Chen, Tian Xie, Fengyin Zhang, Huijun Feng, Yanlin Ge   +4 more
doaj   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source