Results 211 to 220 of about 28,718 (310)

Machine Learning‐Assisted Second‐Order Perturbation Theory for Chemical Potential Correction Toward Hubbard U Determination

Advanced Intelligent Discovery, EarlyView.
In this work, the Doubao large language model (LLM) is involved in the formula derivation processes for Hubbard U determination regarding the second‐order perturbations of the chemical potential. The core ML tool is optimized for physical domain knowledge, which is not limited to parameter prediction but rather serves as an interactive physical theory ...
Mingzi Sun, Tong Wu, Baian Chen, Zikang Li, Qiuyang Lu, Lu Lu, Hon Ho Wong, Cheuk Hei Chan, Bolong Huang   +8 more
wiley   +1 more source

Role of RGO and RGO-Pt as an attractive electrocatalyst for efficient electrochemical reduction of U(VI) in HNO₃. [PDF]

Sci Rep
Pal KK, Ghosh C, Pandian R, Yadav RK, Dhara S.   +4 more
europepmc   +1 more source

Accelerating Materials Discovery: A Review of Machine Learning in X‐Ray Absorption Spectroscopy

Advanced Intelligent Systems, EarlyView.
This review systematically details how machine learning transforms X‐ray absorption spectroscopy (XAS) analysis. It covers advanced deep learning architectures for structure‐spectra mapping and inverse tasks, while discussing key challenges like the simulation‐to‐reality gap.
Melaku Lake Tegegne, Haodong Yao, Liyuan Wu, Yihe Pang, Fazhi Qi, Lina Zhao   +5 more
wiley   +1 more source

Molecular Electrocatalyst Enables Direct Electrochemical Capture and Conversion of CO₂ up to Atmospheric Concentration. [PDF]

Angew Chem Int Ed Engl
Vettori M, Franco F, Fernández S, Pey G, Diaconescu VM, Luis JM, Lloret-Fillol J.   +6 more
europepmc   +1 more source

Carbon‐Confined Fe3C/Fe3N Janus Interfaces for Selective Nitric Oxide‐to‐Ammonia Electroreduction

Angewandte Chemie, EarlyView.
A defect‐rich, graphitic‐carbon‐confined Fe3C/Fe3N Janus catalyst integrates NO transport, adsorption/activation, and interfacial H supply for efficient nitric oxide electroreduction to ammonia. Built from earth‐abundant elements, this architecture enables high‐yield and high‐efficiency NH3 synthesis while valorizing industrial NO emissions.
Jialing Song, Ziqi Wei, Haotian Huang, Lupeng Han, Biyi Huang, Evangelina Pensa, Sam Fong Yau Li, Eslam Hamed, Fun Man Fung, Emiliano Cortés, Dengsong Zhang   +10 more
wiley   +1 more source

Optimizing operating conditions and stability evaluation of Fe/Co-NC catalyst in proton exchange membrane fuel cell. [PDF]

Sci Rep
Gharibi H, Teimourikhabazi M, Banazadeh S, Zhiani M, Taghiabadi MM.   +4 more
europepmc   +1 more source

Spin‐Polarized Interfaces Redirect CO2 Reduction From CO to Formate

Angewandte Chemie, EarlyView.
The chiral electrocatalyst exploits the CISS effect to establish a spin‐polarized interface that selectively promotes formate production during CO2 reduction while effectively suppressing the competing hydrogen evolution. ABSTRACT Achieving high product selectivity in electrocatalytic carbon dioxide reduction (CO2RR) remains a critical challenge due to
Fan He, Xingxu Yan, Xiaoqing Pan, Yong Yan, Jing Gu   +4 more
wiley   +1 more source

Magnetic‐Field‐Enabled Ultrafast Quench Synthesis of Single‐Atom Catalysts for Efficient Anion Exchange Membrane Water Electrolysis

Angewandte Chemie, EarlyView.
We report a universal magnetic‐field‐enabled quench strategy for the ultrafast synthesis of diverse single‐atom catalysts within seconds. This simple and low‐cost method yields highly active catalysts with excellent performance in anion exchange membrane water electrolysis. ABSTRACT Single‐atom catalysts (SACs) play a critical role in diverse catalytic
Shenghua Chen, Yaqiong Su, Kaixin Liang, Yiqing Sun, Fangkun Fan, Yifei Shen, Lingyou Zeng, Kai Xi, Chunhui Xiao, Xiaobo Zheng, Dingsheng Wang, Guoxiu Wang, Ya‐Ling He   +12 more
wiley   +1 more source

Cu₄SnS₄-Functionalized Absorbent Pads-Derived Carbon as a Bifunctional Electrode for Supercapacitors and Hydrogen Evolution Reaction. [PDF]

Nanomaterials (Basel)
Justinabraham R, Durairaj A, Luong JHT, Vasanthkumar S, Maruthapandi M.   +4 more
europepmc   +1 more source

Modulating Local Coordination in Single‐Atom Catalysts: From Fundamental Concepts to Emerging Breakthroughs in Electrocatalysis

Angewandte Chemie, EarlyView.
This review summarizes atomic‐level design strategies for single‐atom catalysts, emphasizing modulation of the local coordination environment, active‐site geometry, and metal‐support interactions to optimize catalytic activity and stability in electrocatalytic energy conversion applications.
Ashwani Kumar, Harun Tüysüz
wiley   +1 more source