Atomic and molecular adsorption on single platinum atom at the graphene edge: A density functional theory study

摘要

We present a density functional theory study of atomic and molecular adsorption on a single Pt atom deposited at the edges of graphene. We investigate geometric and electronic structures of atoms (H, C, N, and O) and molecules (O-2, CO, OH, NO, H2O, and OOH) on a variety of Pt deposited graphene edges and compare the adsorption states with those on a Pt(111) surface and on a Pt single atom. Furthermore, using the calculated adsorption energy and simple kinetic models, the catalytic activities of a Pt single-atom catalyst for the oxygen reduction reaction and CO oxidation are discussed.