Impact of single Pt atom adsorption on fundamental properties of blue phosphorene and its activity toward hydrogen evolution reaction

Abstract

The adsorption of single H atom and H2 on blue phosphorene monolayer with and without Pt atom adsorbed on the surface has been investigated using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional. With H adsorption energy as a descriptor, catalytic activity of evaluated systems for hydrogen evolution reaction was estimated. Obtained results evidence the impact of Pt atom on fundamental properties of the blue phosphorene monolayer such as its electronic structure, work function and charge distribution in the system. As the result catalytic activity toward hydrogen evolution reaction is affected as well. These data, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties. © 2022 Hydrogen Energy Publications LLC