Theoretical study on the anti-CO poisoning performance of PtNi doped graphene

The stability and anti-CO poisoning of Pt, Ni and PtNi binary metal supported on single vacancy defect (SV) graphene were studied by density functional theory. The calculation results show that when the metal catalyst is adsorbed on SV graphene, the stability of PtNi binary metal is stronger (SV-9: ΔG=−6.41 eV) than that of Pt-SV and Ni-SV. The adsorption free energy of CO on PtNi binary metal is between −0.52 and −2.60 eV. Therefore, the doping transition metal Ni can improve the stability of PtNi binary metal on SV graphene and the ability of anti-CO poisoning.