CO oxidation on graphene/Y[formula omitted]C electride heterojunction

Abstract

Graphene-based catalyst is an important direction in development of the carbocatalysis, however, the low carrier density near the Fermi level limits graphene’s surface activity. Here, we report a way to overcome this difficulty by constructing graphene heterojunction with reported two-dimensional (2D) electride, resulting in a significant improvement of graphene’s reactivity. Employing first-principles density functional theory calculations, we demonstrate that 2D electride has the strong electron donation ability and makes the Van Hove Singularity (VHS) of graphene’s π∗-band close to Fermi level, producing large density of states. We use CO oxidation on graphene/Y2C as a prototype example, and show that the states near VHS play a vital role in facilitating O2 adsorption and CO oxidation by serving as an effective electron bath. Our researches demonstrate that the electron doping of graphene with a layered 2D electride is a promising alternative to turn the graphene into an excellent catalyst.