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

Wenyan Zan; Yunpeng Zou; Jialin Chen; Wenhaiyang Wu; Xiujun Fan; Sidian Li

doi:10.1016/j.ijhydene.2025.02.328

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

Wenyan Zan
, Yunpeng Zou
, Jialin Chen
, Wenhaiyang Wu
, Xiujun Fan
, Sidian Li

School of Chemistry

Shanxi University

Research output: Contribution to journal › Article › peer-review

Abstract

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 first-principles calculations. It was found that MoB–O_0.5, MoB–O_0.625 and MoB–O_0.75 show excellent HER activities, even surpassing the performance of Pt (111). Moreover, the introduction of one O atom into MoB surface (MoB–O_0.125) 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.

Original language	English
Pages (from-to)	103-110
Number of pages	8
Journal	International Journal of Hydrogen Energy
Volume	112
DOIs	https://doi.org/10.1016/j.ijhydene.2025.02.328
State	Published - 25 Mar 2025

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

First-principles calculations
HO dissociation
Hydrogen evolution reaction
O-doped MoB
The formation of hydrogen bond

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10.1016/j.ijhydene.2025.02.328

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@article{27d965b0b58247579211fa55d0c26978,

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

abstract = "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 first-principles calculations. It was found that MoB{\textendash}O0.5, MoB{\textendash}O0.625 and MoB{\textendash}O0.75 show excellent HER activities, even surpassing the performance of Pt (111). Moreover, the introduction of one O atom into MoB surface (MoB{\textendash}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.",

keywords = "First-principles calculations, HO dissociation, Hydrogen evolution reaction, O-doped MoB, The formation of hydrogen bond",

author = "Wenyan Zan and Yunpeng Zou and Jialin Chen and Wenhaiyang Wu and Xiujun Fan and Sidian Li",

note = "Publisher Copyright: {\textcopyright} 2025 Hydrogen Energy Publications LLC",

year = "2025",

month = mar,

day = "25",

doi = "10.1016/j.ijhydene.2025.02.328",

language = "英语",

volume = "112",

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journal = "International Journal of Hydrogen Energy",

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TY - JOUR

T1 - Improved hydrogen evolution reaction performance of molybdenum boride via oxygen-functionalization

T2 - A first-principles study

AU - Zan, Wenyan

AU - Zou, Yunpeng

AU - Chen, Jialin

AU - Wu, Wenhaiyang

AU - Fan, Xiujun

AU - Li, Sidian

PY - 2025/3/25

Y1 - 2025/3/25

N2 - 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 first-principles 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.

AB - 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 first-principles 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.

KW - First-principles calculations

KW - HO dissociation

KW - Hydrogen evolution reaction

KW - O-doped MoB

KW - The formation of hydrogen bond

UR - https://www.scopus.com/pages/publications/85218487339

U2 - 10.1016/j.ijhydene.2025.02.328

DO - 10.1016/j.ijhydene.2025.02.328

M3 - 文章

AN - SCOPUS:85218487339

SN - 0360-3199

VL - 112

SP - 103

EP - 110

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

ER -

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

Abstract

UN SDGs

Keywords

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