Improved hydrogen evolution reaction performance of molybdenum boride via oxygen-functionalization: A first-principles study

被引：0

作者：

Zan, Wenyan ^{[1
]}

Zou, Yunpeng ^{[1
]}

Chen, Jialin ^{[1
]}

Wu, Wenhaiyang ^{[1
]}

Fan, Xiujun ^{[1
,2
,3
]}

Li, Sidian ^{[1
,3
]}

机构：

[1] Shanxi Univ, Inst Mol Sci, Nanocluster Lab, Taiyuan 030006, Peoples R China

[2] Xi An Jiao Tong Univ, Sch Chem, Xian 710049, Peoples R China

[3] Shanxi Univ, Inst Crystalline Mat, Taiyuan 030006, Shanxi, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2025年 / 112卷

基金：

中国国家自然科学基金;

关键词：

Hydrogen evolution reaction; O -doped MoB; H 2 O dissociation; The formation of hydrogen bond; First-principles calculations; HIGHLY EFFICIENT ELECTROCATALYST; TOTAL-ENERGY CALCULATIONS; NANOPARTICLES; MOS2; CATALYSIS; PHOSPHIDE;

D O I：

10.1016/j.ijhydene.2025.02.328

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：

Molybdenum-based materials (MoB and MoO2) have been experimentally reported to exhibit outstanding electrocatalytic hydrogen evolution reaction (HER) activity. It is interesting to further explore the impact of introducing O atoms into MoB on its HER activity. Herein, the HER catalytic performances of the pristine MoB and O-doped MoB with different O concentrations in acidic and alkaline media were investigated by firstprinciples calculations. It was found that MoB-O0.5, MoB-O0.625 and MoB-O0.75 show excellent HER activities, even surpassing the performance of Pt (111). Moreover, the introduction of one O atom into MoB surface (MoB-O0.125) can facilitate H2O dissociation by the formation of hydrogen bond and further improve the HER performance in alkaline medium. Our findings offer the new perspectives into the design of MoB-based efficient HER catalysts.

引用

页码：103 / 110

页数：8

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