期刊
CHINESE CHEMICAL LETTERS
卷 33, 期 8, 页码 3987-3992出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.cclet.2021.11.034
关键词
Bifunctional electrocatalysts; HER/CO2ER; Swarm-intelligence structure search; Density functional theory; Two-dimensional Monolayer
资金
- Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province [JC2018004]
- National Natural Science Foundation of China [11964024]
- Grassland Talents project of Inner Mongolia autonomous region [12000-12102613]
- Young science and technology talents cultivation project of Inner Mongolia University [21221505]
This work presents computational efforts for designing promising electrocatalysts for HER and CO2ER based on the swarm-intelligence algorithm. Pt2P3 monolayer, a transition-metal phosphide, is identified as an excellent bifunctional catalyst with high stability, excellent conductivity, and superior catalytic performance. The importance of p-electrons in advanced catalyst design is highlighted, providing a promising strategy for developing novel catalysts made of p-block elements for various energy applications.
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. (C) 2022 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.
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