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

作　　者：刘红霞 侯冬岩 李铁纯 LIU Hongxia;HOU Dongyan;LI Tiechun(School of Chemistry and Life Science,Anshan Normal University,Anshan Liaoning 114007,China;Liaoning Key Laboratory of Development and Utilization for Natural Products Active Molecules,Anshan Liaoning 114007,China)

机构地区：[1]鞍山师范学院化学与生命科学学院,辽宁鞍山114007 [2]辽宁省天然产物活性分子开发及利用重点实验室,辽宁鞍山114007

出　　处：《鞍山师范学院学报》2023年第2期38-44,共7页Journal of Anshan Normal University

基　　金：鞍山师范学院博士启动项目(2020B04);鞍山师范学院“十四五”专项科研项目(SSZX084).

摘　　要：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.

关 键 词：过渡金属 催化氧化 甲烷 

分 类 号：O611.2[理学—无机化学]