Effect of dopants and defect in graphene nanoribbons on dehydrogenation of MXH4, where M=Na,Li and X=Al,B

The effect of Graphene Nano Ribbons (GNRs) for improving the dehydrogenation of MXH4, where M = Na; Li and X = Al; B have been investigated theoretically using Density Functional calculations. The rectangular Armchair GNRs (AGNR) and ZigZag GNRs (ZGNR) were considered for lowering the dehydrogenation from MXH4. Dehydrogenation from MXH4 decreases sharply when doped and defective GNRs surface is used. The effect of chemical doping and vacancy defect in GNRs on dehydrogenation have been investigated by doping with different dopants (B, N, Al, Cl and F) and introducing vacancy defect respectively. The effect of dopant and defect was introduced Doped and defective AGNR lowers the hydrogen release energy (HRE) of MXH4 sharply by 19-56% whereas ZGNR decreases HRE by 18-70% respectively.90