P-block atom modified Sn(200) surface as a promising electrocatalyst for two-electron CO2 reduction: a first-principles study

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成果类型：

期刊论文

作者：

Tang, Bo-Wen;Liu, Yu;Deng, Da-Wei;Xu, Ying;Wen, Bo;...

通讯作者：

Qing-Xia Ge<&wdkj&>Wen-Jin Yin

作者机构：

[Yin, Wen-Jin; Liu, Yu; Ge, Qing-Xia; Xu, Ying; Deng, Da-Wei; Tang, Bo-Wen] Hunan Univ Sci & Technol, Sch Phys & Elect Sci, Xiangtan 411201, Peoples R China.

[Yin, Wen-Jin; Tang, Bo-Wen] Hunan Univ Sci & Technol, Key Lab Intelligent Sensors & Adv Sensing Mat Hun, Xiangtan 411201, Peoples R China.

[Wen, Bo] Henan Univ, Sch Phys & Elect, Kaifeng 475001, Peoples R China.

[Tang, Zhen-Kun] Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421008, Peoples R China.

[Wei, Xiao-Lin] Xiangtan Univ, Dept Phys, Xiangtan 411105, Hunan, Peoples R China.

通讯机构：

[Qing-Xia Ge; Wen-Jin Yin] S

School of Physics and Electronic Science, Hunan University of Science and Technology, Xiangtan 411201, China<&wdkj&>School of Physics and Electronic Science, Hunan University of Science and Technology, Xiangtan 411201, China<&wdkj&>Key Laboratory of Intelligent Sensors and Advanced Sensing Materials of Hunan Province, Hunan University of Science and Technology, Xiangtan 411201, China

语种：

英文

期刊：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ISSN：

1463-9076

年：

2022

卷：

期：

页码：

26556-26563

DOI：

10.1039/d2cp03740h

基金类别：

Science Challenge Project [TZ2018004]; National Natural Science Foundation of China [51572016, U1530401, 11704116, 11804090, 51472209, 11774298, U1401241, 21503012]; project of Hunan Provincial Department of Education [21B0485, 19B206]; Natural Science Foundation of Hunan Province, China [2019JJ50175, 2019JJ50148]; Royal Society Newton Advanced Fellowship scheme [NAF\R1\180242]

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本校为其他机构

院系归属：

物理与电子工程学院

摘要：

Low activity and poor product selectivity of CO(2) reduction have seriously hampered its further practical application. Introducing p-block atoms to the catalyst is regarded as a promising strategy due to the versatility of p orbitals and diversity of p-block elements. Here, we systematically studied the influence of p-block atom X (X = C, N, O, S, and Se) on CO(2) catalytic properties on a Sn(200) surface by first-principles calculation. Our work shows that all the p-block atoms are relative stable with E(f) in the range of -5.11 to -3.59 eV. Further calculation demonstrates that the diversit...

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P-block atom modified Sn(200) surface as a promising electrocatalyst for two-electron CO2 reduction: a first-principles study

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