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The effects of the interplay between pressure and surface chemistry on the transformation of few-layer graphene into an sp3-bonded carbon film were investigated with first-principles density functional theory calculations including ab initio molecular dynamics. N2H4, H2O, and He were each considered as a candidate pressure medium. Compared with the bulk graphite, the surface chemistry overwhelmingly...
To investigate the microscopic mechanism for the wet-chemical hydrogenation of graphene, first principles density functional calculations were performed for the hydrogen transfer reaction between the graphene surface and a mixture of hydrogen carrier and electron donor. For the hydrogen transfer from CH3OH to graphene, as commonly used in Birch-type reductions, the presence of alkali atoms is important...