Co Oxidation on Graphene/Y2c Electride Heterojunction

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