To understand the remarkable catalytic property of Zr2 O+4 in the catalytic reaction of CO with N2 O,density functional theory (DFT)has been applied to analyze and interprete the oxygen transfer process mechanism of CO oxidized Zr2 O+4 and N2 O reduced Zr2 O+3 in two step reactions on doublet potential energy surfaces at the level of B3LYP/TZVP ∪ LANL2DZ. Finally, the turnover frequency (f TO )and the degree of TOF control(X TOF )at 298 K has been obtained by citing the energetic span model proposed by Kozuch,which confirms excellent catalytic property of Zr2 O+4 in the process of reaction.%为了理解 Zr2 O+4在催化 CO 与 N2 O 的反应中所表现出的优异的催化性能，文中通过采用密度泛函理论(DFT)在 B3LYP/TZVP∪LANL2DZ 水平上的计算，分析解释了二重态势能面上 Zr2 O+4氧化 CO 和 Zr2 O+3还原 N2 O 两步反应的氧转移过程机理。运用 Kozuch 提出的能量跨度模型(ESM)计算了在298 K 下 Zr2 O+4的转化频率(f TO )及整个过程的控制度(X TOF )，证实了催化剂 Zr2 O+4在整个反应中优异的催化性能。
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