Computational high-throughput screening of alloy nanoclusters for electrocatalytic hydrogen evolution

Mao, XN; Wang, L; Xu, YF; Wang, PJ; Li, YY; Zhao, JJ

Wang, L; Li, YY (corresponding author), Soochow Univ, Inst Funct Nano & Soft Mat FUNSOM, Jiangsu Key Lab Carbon Based Funct Mat & Devices, Suzhou 215123, Jiangsu, Peoples R China.; Zhao, JJ (corresponding author), Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China.; Li, YY (corresponding author), Macau Univ Sci & Technol, Macao Inst Mat Sci & Engn, Taipa 999078, Macao, Peoples R China.

NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1):

Abstract

Here, we report a density functional theory (DFT)-based high-throughput screening method to successfully identify a type of alloy nanoclusters as the ......

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