The conversion mechanism of syngas CO and H2 under Au and Au-CCo-doping catalysts

The relative stability, reaction potential energy surface, NBO charge analysis and kinetic properties of Au, Au-C co-doping catalysts in CO and H2 syngas catalytic reactions were studied by density functional theory calculation. The calculation results indicate that the reaction energy barrier and reaction rate showed a consistent pattern of change. NBO charge analysis indicates the feasibility of the catalytic reaction of syngas. We also calculated the rate constant which indicates that the rate constant has a positive temperature dependence. Our calculations show that the reaction is an exothermic reaction catalyzed by Au and Au-C co-doping.