Abstract
Using density-functional theory, we study the adsorption and reaction of hydrogen and single-sided graphene. This is a graphene sheet that is accessible for chemical reaction from only one side, whereas the other side is occupied by a substrate. Motivated by our earlier study on the hydrogenation and dehydrogenation of graphene on Ni(111), we choose graphene on Ni(111) as well as a system intercalated by gold, as representative models for strongly and weakly interacting surfaces and compare it with the free-standing reference case. We demonstrate that the structural alignment of graphene on a substrate and the substrate itself, both play a major role on the reactivity of metal-supported graphene, drastically changing the obtained reaction patterns and expected maximal coverages. Specific substrates can stabilize reaction patterns that would otherwise lead to unfavorable spin structures. We present a systematic way of studying the reactivity of such single-sided graphene, which is not limited to hydrogenat...
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