First-principles study on the adsorption characteristics of doped graphene
The adsorption mechanism of CO on pristine graphene and B-,N-,Al-,P-doped finite size graphene sheets were investigated using first principle method.The results show that the sensing performance of graphene as a CO sensor strongly depends on the dopants.And the lower adsorption energies for CO molecule ad-sorption on the pristine,B-and N-doped graphene sheets indicate physisorption mechanism.The adsorption energies of the Al-and P-doped graphene were found to be significantly increased,about one order of magni-tude higher than those of pristine,B-and N-doped graphene,and Al and P atoms protrude out of the gra-phene sheet and make locally buckled.The Al-doped graphene enhances the interaction between graphene and CO molecule,improves the gas sensitivity speed and adsorption capacity of graphene and can be the optimal can-didate for CO sensing.
GrapheneFirst-principlesAdsorption characteristicsDopingCharge transfer