摘要
建立了甲烷化反应的统计力学计算模型;计算了几种Ⅷ族金属催化剂表面上甲烷化反应基元控制步骤(RDS)反应动力学常数的指前因子。对RDS的活化熵,AS_3~≠,进行了计算以了解过渡态的结构的某些特殊性。所有的计算结果与实验值一致。
A kinetic model was proposed for the purpose of statistical mechanics calculation. Prc-exponential factors of the rate-determining steps over several group Ⅷ metal catalysts were calculated by statistical mechanics and transition state thoery. In order to understand the physico-chemical properties of the transition state, the activation entropy of RDS, △S_3~≠, was also calculated for Pd/Al_2O_3 catalyst. All the calculated results were in agreement with the experimental ones.
