Citation: Lei Chen, Chaozheng He, Ran Wang, Qian Li, Jian Zeng, Wei Liu, Yuchao Wang, Qichen Wang, Tong Ye, Yougen Tang, Yongpeng Lei. Potential active sites of Mo single atoms for electrocatalytic reduction of N₂[J]. Chinese Chemical Letters, ;2021, 32(1): 53-56. doi: 10.1016/j.cclet.2020.11.013 shu

Potential active sites of Mo single atoms for electrocatalytic reduction of N₂

Lei Chen ^{a, 1} ,
Chaozheng He ^{b, d, 1} ,
Ran Wang ^{b, 1} ,
Qian Li ^{a, e} ,
Jian Zeng ^a ,
Wei Liu ^c ,
Yuchao Wang ^{a, e} ,
Qichen Wang ^a ,
Tong Ye ^a ,
Yougen Tang ^a ,
Yongpeng Lei ^{a, *,}

a.
State Key Laboratory of Powder Metallurgy, Hunan Provincial Key Laboratory of Chemical Power Sources, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
b.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
c.
State Key Laboratory of Fine Chemicals, Department of Chemistry, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China
d.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
e.
School of Material Science and Engineering, Central South University of Forestry and Technology, Changsha 410004, China

ypkd@163.com

Received Date: 16 October 2020
Revised Date: 2 November 2020
Accepted Date: 5 November 2020
Available Online: 5 November 2020

Figures(4)

Single atom catalysts (SACs) with isolated metal atoms dispersed on supports exhibit distinctive performances for electrocatalysis reactions. The designable realization of well-dispersed single metal atoms is still a great challenge owing to their ease of aggregation. Here, Mo single atomic sites (Mo-N₃C) combined with some ultrasmall Mo₂C/MoN clusters (Mo-SA/Mo₂C-MoN-Cs, mean diameter < 2 nm) on nitrogen-doped porous carbon were synthesized via a simple pyrolysis of bimetallic Zn/Mo metal-organic frameworks. X-ray absorption near edge spectra (XANES) in combination with various characterizations show that most of Mo species in sample exist in the form of single sites and the exact structure is Mo-N₃C. Density functional theory (DFT) calculation further shows that as the number of N-coordination in the Mo-N_xC moieties increases, the positive charge of Mo atoms increases. The single Mo atoms in Mo-N₃C have the best capability of N₂ adsorption, which may serve as main active sites for further electrochemical N₂ reduction.
- Single atom catalysts,
- N₂ reduction reaction,
- Electrocatalysis,
- Density functional theory,
- Active sites
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Potential active sites of Mo single atoms for electrocatalytic reduction of N2

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通讯作者: 陈斌, bchen63@163.com

Potential active sites of Mo single atoms for electrocatalytic reduction of N₂