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 O₂ adsorption energies show that dopant atoms enhance the capacity of binding CO and increase the O₂ chemisorption sites significantly. The calculation of CO oxidation on Au₃₀M₁₂ (M = Au, Ag, Cu, Pt) find that the pristine Au₄₂ 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.

利用密度泛函理论研究了Au ₃₀ M ₁₂（M = Au，Ag，Cu，Pt）二十面体簇的稳定性和催化活性。12原子掺杂使结构更紧凑。CO和O ₂吸附能的结果表明，掺杂原子增强了结合CO的能力，并显着增加了O _2的化学吸附位。对Au ₃₀ M ₁₂（M = Au，Ag，Cu，Pt）上的CO氧化的计算发现，原始的Au ₄₂纳米笼对反应表现出最有利的活化势垒（0.31 eV）。在Au ₃₀ Ag _12上 在表面上，活性部位会迅速重新活化，以防止催化剂中毒。