▎ 摘　　要

Applications of graphene requires deposition on a proper solid support. Yet it suffers from the mechanical instability issue owing to appreciable mobility of graphene on the surface. We conducted a first-principle study and found either hydrogenation or hydroxylation of graphene can effectively fix its position on Cu(1 1 1) surface. We computed the variation of binding energy and stacking fault energy. Comparing to the graphene-Cu(1 1 1) stack which shifts easily with low energy barrier, the hydrogenated or hydroxylated graphene on Cu(1 1 1) are mechanically stable due to high energy requirements to induce geometric variations to the optimized stacking configurations. Such immobilization effect is ascribed to the strong couplings between chemically modified graphene and Cu(1 1 1), as suggested by effective charge polarizations at interfaces. It is found that the immobilization effect can help increase the Pt loading on graphene. Our study suggests that hydrogenation or hydroxylation of graphene can be helpful for developing stable graphene-derived materials.