First-principles study of formic acid decomposition on single Pt atoms supported on heteroatom-doped graphene

Abstract

Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid decomposition on single Pt atoms supported on pristine and heteroatom-doped graphene using first-principles calculations based on the density functional theory. Reaction energy profiles reveal that single Pt atoms on P- and O-doped graphene show catalytic activity comparable to Pt(111), while all systems maintain strong dehydrogenation selectivity. These findings highlight doped graphene as a promising support for reducing precious metal usage in dehydrogenation catalysts.