Single Pd atom and Pd dimer embedded graphene catalyzed formic acid dehydrogenation: A first-principles study

The catalytic decomposition of formic acid was studied on a series of candidate catalysts using density functional theory calculations. The candidate catalysts were modelled by a single Pd atom embedded in mono- and divacancy in graphene (Pd1m-G vs. Pd1d-G), as well as a Pd dimer embedded in di-, tri-, and quadrivacancy in graphene (Pd2d-G vs. Pd2t-G vs. Pd2q-G). These catalysts can effectively and selectively catalyze formic acid...