Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Graphene (GR), as a 2D carbon nanomaterial with high specific surface area, is one of the primary candidates for energy‐storage applications. In this work, the adsorption properties of graphene and Mn‐modified graphene (Mn‐GR) systems for CH 4 molecules are investigated, based on first‐principles density functional theory. It is found that intrinsic graphene adsorbs CH 4 molecules weakly. The single side can adsorb up to 4 CH 4 molecules, and...