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On the H2 interactions with transition metal adatoms supported on graphene: a systematic density functional study

The attachment of H2 to the full set of transition metal (TM) adatoms supported on graphene is studied by using density functional theory. Methodology validation calculations on the interactions of H2 with benzene and graphene show that any of the vdW corrections under study, the Grimme D2, D3, D3 with Becke-Jonson

Autoren:   Montserrat Manadé; Francesc Viñes; Adrià Gil; Francesc Illas
Journal:   Physical Chemistry Chemical Physics
DOI:   10.1039/C7CP07995H
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