ds区ⅧB过渡金属原子催化甲烷氧化的理论分析

Theoretical Study on Catalytic Oxidation of Methane by Transition Metal Atoms in the ds Region ofⅧB

用密度泛函计算方法研究了ds区ⅧB过渡金属催化剂催化甲烷氧化生成甲醇反应的相关能、势能面及动力学特性.计算结果表明,ds区ⅧB过渡金属催化剂催化甲烷氧化为甲醇的反应可以得到主要产物P(CH_(3)OH+O),主要反应路径的速率常数随着温度的升高而显著增大.动力学计算结果表明,在ⅧB过渡金属催化剂作用下,甲烷氧化反应为放热反应.这些理论结果对寻找新型甲烷氧化催化剂提供了理论参考数据,具有理论和应用价值.

The correlation energy,potential energy surface and kinetic characteristics of the oxidation of methane to methanol catalyzed by transition metal catalysts in the ds region were studied by density functional theory calculation.The calculation results indicate that the main product P(CH_(3)OH+O)can be obtained from the oxidation of methane to methanol catalyzed by theⅧB transition metal catalyst in the ds region.The rate constant of the main reaction path significantly increases with increasing temperature.The kinetic calculation results show that the methane oxidation reaction is an exothermic reaction under the action ofⅧB transition metal catalyst.These theoretical results provide theoretical reference data for the search for new methane oxidation catalysts,and have theoretical and practical value.