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.
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收藏
页码：103 / 110
页数：8
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