Catalytic conversion of N₂O and CO to the nonharmful gases can relieve many environmental problems caused by them. A density functional theory study is performed to investigate the CO oxidation by N₂O over the M@Cu₁₂ (M = Cu, Pt, Ru, Pd, Rh) core-shell clusters. The stability of clusters and the adsorption of N₂O are enhanced with the doping of noble metals which act as the electron collectors according to the NBO analysis. Two mechanisms (the stepwise adsorption mechanism and the co-adsorption mechanism) with adsorption of N₂O on metallic clusters by N end and O end are well-established. On these clusters, the highest activation energy for the N₂O decomposition to yield N₂ is predicted to be 7.7 kcal/mol. The average barrier for the subsequent CO oxidation is about 14 kcal/mol, which is the rate-limiting step for the overall reaction. Overall, this oxidation process is both thermodynamically and kinetically favorable on Cu-based core-shell clusters. By comparison, the alloy clusters exhibit superior catalytic activities compared to pure Cu cluster for the rate-limiting step.

将N ₂ O和CO催化转化为无害气体可以缓解由它们引起的许多环境问题。进行了密度泛函理论研究，以研究N ₂ O在M @ Cu ₁₂（M = Cu，Pt，Ru，Pd，Rh）核-壳簇上的CO氧化。根据NBO分析，通过掺杂用作电子集电器的贵金属，增强了簇的稳定性和N ₂ O的吸附。建立了N端和O端在金属团簇上吸附N ₂ O的两种机理（逐步吸附机理和共吸附机理）。在这些簇上，N ₂ O分解产生N的最高活化能₂预计为7.7 kcal / mol。随后的CO氧化的平均势垒为约14kcal / mol，这是整个反应的限速步骤。总体而言，该氧化过程在基于铜的核-壳簇上在热力学和动力学上都是有利的。相比之下，限速步骤中的合金团簇比纯铜团簇具有更好的催化活性。