▎ 摘　　要

Carbon monoxide poisoning of the anode catalyst is currently a big problem facing the use of hydrogen fuel cells. This study uses density functional theory to model the interaction between a filter membrane and carbon monoxide to optimise the removal of CO from the H-2 feed gas. The membranes studied are graphene/metal surfaces of nickel, platinum and iridium/gold over undoped or boron-, nitrogen- or oxygen-doped graphene. It was found that graphene doping improved the efficiency of the filter membrane in hydrogen fuel cells because addition of a dopant increases metal/graphene binding and causes metal/H-2 binding to become negligible while only decreasing metal/CO binding slightly. Platinum and iridium/gold systems show slightly stronger binding to graphene and CO than nickel systems. However, nickel is a non-precious metal, so membranes produced with this active centre could lead to a reduction in the cost of fuel cell production by increasing the lifetime of the platinum anode catalyst.