Computational investigation of the electrocatalytic hydrogen evolution reaction for heterogeneous catalysts

Abstract

In the past decade, computational chemistry has evolved into a major field of research in the field of catalysts, by examining the mechanisms of catalysts and suggest theoretical inspiration to experimentalists. The most commercially used heterogeneous catalyst in the hydrogen evolution reaction is the platinum catalysts, which have been studied to replace platinum to non-precious metal elements or reduce the platinum amounts due to the high price of the platinum catalyst. As part of the research flow, the catalytic activity of the single atom catalysts and the platinum jagged nanowires as a hydrogen evolution reaction catalysts was investigated using the density functional theory calculation and machine learning. In this study, we expect that iron single atom catalysts will exhibit the excellent catalytic activity, and that the platinum jagged nanowires will also have high activity due to its many active sites.