Exploration of the catalytic potential of platinum-antimony (Pt-Sb) bimetallic catalyst for hydrogen evolution reaction: Insights gained from density functional theory

被引：1
作者：
Leng, Manxi [1 ]
Xue, Pengyan [2 ,3 ]
Chen, Xin [2 ,3 ]
机构：
[1] Southwest Petr Univ, Sch New Energy & Mat, Nanchong 623300, Peoples R China
[2] Southwest Petr Univ, State Key Lab Oil & Gas Reservoir Geol & Exploitat, Chengdu 610500, Peoples R China
[3] Southwest Petr Univ, Coll Chem & Chem Engn, Ctr Computat Chem & Mol Simulat, Chengdu 610500, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2025年 / 867卷
关键词：
Bimetallic catalyst; Hydrogen evolution reaction; Electrocatalysis; Density functional theory; SYNCHRONOUS-TRANSIT METHOD; ELECTROCATALYSTS; NANOPARTICLES; ALLOY;
D O I：
10.1016/j.cplett.2025.142002
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The hydrogen evolution reaction (HER) is endurable approach to deriving hydrogen from water. Inspired by the synergistic effect of alloy, the density functional theory is applied to investigate the HER activity on Pt-Sb alloy. Based on our calculations, the surface energy values of all surfaces are lower than that of Pt(111), indicating their stability. The Gibbs free energy of *H of PtSb(012) and PtSb2(110) is-0.01 and-0.03 eV, exhibiting excellent performance. The water dissociation barrier of PtSb2(111) is 0.79 eV, which is superior to Pt(111) with 1.22 eV. Our work hopes to provide information for HER binary alloy catalyst.
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页数：8
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