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

Abstract 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.