Stability and catalytic activity of Au30M12 (M = Au, Ag, Cu, Pt) icosahedral clusters

Stability and catalytic activity of Au30M12 (M = Au, Ag, Cu, Pt) icosahedral clusters are investigated using density functional theory. The 12-atom doping makes the structure more compact. The results of CO and O-2 adsorption energies show that dopant atoms enhance the capacity of binding CO and increase the O-2 chemisorption sites significantly. The calculation of CO oxidation on Au30M12 (M = Au, Ag, Cu, Pt) find that the pristine Au-42 nanocage exhibits the most favorable activation barrier to the reaction (0.31 eV). On the Au30Ag12 surface, the active sites are quickly reactivated to prevent the catalyst from being poisoned.

Automated summary

The stability and catalytic activity of Au30M12 (M = Au, Ag, Cu, Pt) icosahedral clusters were investigated using density functional theory. Doping 12 atoms made the structure more compact and enhanced binding capacity for CO. The calculations showed that on Au30Ag12 surfaces, active sites can be quickly reactivated to prevent catalyst poisoning.