石墨烯基PtNi二元金属催化剂抗CO中毒能力的理论研究

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

摘要: 运用密度泛函理论，分别对Pt、Ni以及PtNi二元金属催化剂负载在单空位缺陷（SV）石墨烯上的稳定性及抗CO中毒性能进行研究. 结果表明，当金属催化剂吸附在SV石墨烯上时，PtNi二元金属稳定性(SV-9: ΔG=−6.41 eV)比Pt-SV、Ni-SV结构的稳定性强，CO在PtNi二元金属的吸附自由能为−0.52 ~ −2.60 eV. 过渡金属Ni的掺杂，可以提高PtNi二元金属在SV石墨烯上的稳定性和抗CO中毒能力.

Abstract: 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.