Abstract
H spillover is an important phenomenon for hydrogen transport control. Our first-principles calculations show that H migration on graphene can happen via a chemisorbed or physisorbed state. In the former process, the midpoint is the transition state; there the charge state of H is H+ and the activation barrier is 1.0–1.2 eV. Oxidation of the H-on-graphene system by artificially removing the number of electrons lowers the activation barrier because H is positively charged at the initial and end states, thereby decreasing the cost of moving charge from H to graphene during the migration. Adsorbing graphene on a Au slab decreases the activation barrier to 0.8 eV because electrons spontaneously transfer from the H-and-graphene system to Au. Oxidation of graphene by adsorbing on a high work function metal with appropriate bonding strength is therefore proposed as a strategy to promote H spillover.
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