摘要
Green hydrogen production and CO_(2) 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 CO_(2) electroreduction(CO_(2)ER)to valuable chemicals.Under such context,this work reported computational efforts to design promising electrocatalyst for HER and CO_(2)ER based on the swarm-intelligence algorithm.Among the family of transition-metal phosphides(TMPs),Pt_(2)P_(3) 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 Pt_(2)P_(3) monolayer plays the essential role for its reactivity towards HER and CO_(2)ER,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.
基金
financially supported by the Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province(No.JC2018004)
the National Natural Science Foundation of China(No.11964024)
the“Grassland Talents”project of Inner Mongolia autonomous region(No.12000-12102613)
the Young science and technology talents cultivation project of Inner Mongolia University(No.21221505)
supported by Harbin Normal University and Beijing Paratera Technology Co.,Ltd。
