Oxygen Groups Enhancing the Mechanism of Nitrogen Reduction Reaction Properties on Ru- or Fe-Supported Nb2C MXene

被引：33

作者：

Fang, Qiaojun ^{[1
]}

Gao, Yijing ^{[1
]}

Zhang, Wei ^{[1
]}

Sun, Fuli ^{[1
]}

Pan, Jinkong ^{[1
]}

Zhuang, Guilin ^{[1
]}

Deng, Shengwei ^{[1
]}

Yao, Zihao ^{[1
]}

Wang, Jianguo ^{[1
]}

机构：

[1] Zhejiang Univ Technol, Inst Ind Catalysis, State Key Lab Breeding Base Green Chem Synth Tech, Coll Chem Engn, Hangzhou 310032, Zhejiang, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2021年 / 125卷 / 27期

基金：

中国国家自然科学基金;

关键词：

AMMONIA-SYNTHESIS; HYDROGEN EVOLUTION; POWER-GENERATION; CATALYSTS; CARBON; TEMPERATURE; PERSPECTIVE; PRESSURE; ATOM;

D O I：

10.1021/acs.jpcc.1c02477

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：

To rationally design electrocatalysts with high promising performance is essential for the nitrogen reduction reaction (NRR). Using the first principle density functional theory and ab initio molecular dynamic calculations, we systematically explored the activity, selectivity, and thermodynamic stability of the single-atom or tetra-nuclear metal clusters of Fe and Ru supported on Nb2C MXene modified by oxygen (fluorine) functional groups, resulting in one excellent electrocatalyst (labeling as Ru/Nb2CO2) for NRR. The obtained Ru/Nb2CO2 catalyst mainly undergoes electroreduction of nitrogen that proceeds via an enzymatic hybrid mechanism due to high selectivity (99.9%) and low Delta G(PDS) (Delta G(PDS) = 0.59 eV), and the catalyst also has superior stability at 500 K, suggesting Ru/Nb2CO2 has high promising performance for electrocatalytic synthesis of ammonia.

引用

页码：14636 / 14645

页数：10

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