Citation: Yuting Sun, Shuang Wang, Dongxu Jiao, Fengyu Li, Siyao Qiu, Zhongxu Wang, Qinghai Cai, Jingxiang Zhao, Chenghua Sun. Two-dimensional Pt₂P₃ monolayer: A promising bifunctional electrocatalyst with different active sites for hydrogen evolution and CO₂ reduction[J]. Chinese Chemical Letters, ;2022, 33(8): 3987-3992. doi: 10.1016/j.cclet.2021.11.034 shu

Two-dimensional Pt₂P₃ monolayer: A promising bifunctional electrocatalyst with different active sites for hydrogen evolution and CO₂ reduction

Yuting Sun ^{a, 1} ,
Shuang Wang ^{a, 1} ,
Dongxu Jiao ^a ,
Fengyu Li ^{b, *,} ,
Siyao Qiu ^c ,
Zhongxu Wang ^a ,
Qinghai Cai ^a ,
Jingxiang Zhao ^{a, *,} ,
Chenghua Sun ^{d, *,}

a.
College of Chemistry and Chemical Engineering, Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China
b.
School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China
c.
School of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan 523808, China
d.
Department of Chemistry and Biotechnology, and Centre for Translational Atomaterials, Swinburne University of Technology, Hawthorn, VIC 3122, Australia

fengyuli@imu.edu.cn

xjz_hmily@163.com

chenghuasun@swin.edu.au

Received Date: 4 October 2021
Revised Date: 3 November 2021
Accepted Date: 9 November 2021
Available Online: 16 November 2021

Figures(4)

Green hydrogen production and CO₂ fixation have been identified as the fundamental techniques for sustainable economy. The open challenge is to develop high performance catalysts for hydrogen evolution reaction (HER) and CO₂ electroreduction (CO₂ER) to valuable chemicals. Under such context, this work reported computational efforts to design promising electrocatalyst for HER and CO₂ER based on the swarm-intelligence algorithm. Among the family of transition-metal phosphides (TMPs), Pt₂P₃ monolayer has been identified as excellent bifunctional catalysts due to high stability, excellent conductivity and superior catalytic performance. Different from typical d-block catalysts, p-band center presented by P atoms within Pt₂P₃ monolayer plays the essential role for its reactivity towards HER and CO₂ER, underlining the key value of p-electrons in advanced catalyst design and thus providing a promising strategy to further develop novel catalysts made of p-block elements for various energy applications.
- Bifunctional electrocatalysts,
- HER/CO₂ER,
- Swarm-intelligence structure search,
- Density functional theory,
- Two-dimensional Monolayer
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Two-dimensional Pt2P3 monolayer: A promising bifunctional electrocatalyst with different active sites for hydrogen evolution and CO2 reduction

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Two-dimensional Pt₂P₃ monolayer: A promising bifunctional electrocatalyst with different active sites for hydrogen evolution and CO₂ reduction