燃料化学学报2017，Vol.45Issue(5)：564-571,8.
PtnCum(n+m=4)对甲醇第一步脱氢催化性能的理论研究
Theoretical study on the catalysis activity of PtnCum(n+m=4) for the first dehydrogenation of methanol
摘要
Abstract
The B3PW91/LANL2DZ (ECP) method has been used to calculate the geometric parameters of adsorption and dehydrogenation of methanol on PtnCum(n+m=4).All the calculations have been used the Gaussian09 program package.Compared the adsorption energy with dehydrogenation energy barrier,it can be concluded that the path of the adsorption of methyl on the Pt site and the C-H broken is the most favorable reaction in all of the possible paths.When the catalyst of PtnCum (n+m=4) have different Pt and Cu proportions we find the catalytic activity is the best with the Pt and Cu ratio of 1:1.关键词
密度泛函理论/PtnCum(n+m=4)/反应机理/催化活性/甲醇Key words
density functional theory/PtnCum(n+m=4)/reaction mechanism/catalytic activity/methanol分类
化学化工引用本文复制引用
佟永纯,王永成,王清云..PtnCum(n+m=4)对甲醇第一步脱氢催化性能的理论研究[J].燃料化学学报,2017,45(5):564-571,8.基金项目
The project was supported by the National Natural Science Foundation of China (21263023),Natural Science Foundation of Gansu Province (1606RJYG220) and General Program of Key Laboratory of Hexi Corridor Resources Utilization of Gansu (XZ1606).国家自然科学基金(21263023),甘肃省自然科学基金(1606RJYG220)和甘肃省河西走廊特色资源利用重点实验室面上项目(XZ1606)资助 （21263023）
