Boron and nitrogen dopant atoms precise tuning (increment and reduction) of charge-transfer rates in hydrogenated graphene

Graphene is a new remarkable material for diverse applications, especially when grapheme is interacted with hydrogen. The charge-transfer rates (CTR) from hydrogen to graphene is substantial to determine the electronic properties. A new approach to increase and decreases the charge-transfer from hydrogen to graphene is proposed. By using density functional theory calculation method, the effect of B and N doping on the CTR of hydrogenated graphene is investigated. The results found that both of dopants (B and N) had opposite effect on the CTR of hydrogenated graphene. B doping increased CTR, while N doping decreased CTR from hydrogen to graphene. The research finding may provide a promising rule for quantitatively tuning and or controlling of CTR in hydrogenation graphene by atom dopant, which is potential importance for their use in electrochemical and energyrelated application.