浙江大学学报（理学版）2013，Vol.40Issue(2)：177-181,5.DOI:10.3785/j.issn.1008-9497.2013.02.012
镍基上羟基活化催化CH4-CO2重整的理论计算
A study of the methane's hydroxyl-activate-reforming with carbon dioxide over nickel
摘要
Abstract
The mechanism of methane's hydroxyl-activate-reforming with carbon dioxide on nickel has been investiga ted by DFT, MP2/6-311 + G(2d,p) method, Comparison of the reforming reaction mechanism and explore the vari ous channels. The results have showed that the reforming reaction divided into 22 steps, the activation enthalpy of important five steps were: 44. 718,201.353,265. 713,104.603,61.739 and 99. 331 kJ ? mol-1. The rate-controlling step was the generation of hydroxyl process, and the most decomposition of methane was took off one hydrogen at om, CH3Ni has more high activity. There are two ways in the reaction between hydroxyl and CH3 Ni. The product is CH2OH , which could cleaved into formaldehyde.关键词
CH4-CO2重整/过渡态/羟基活化/理论计算Key words
methane reforming with CO2/transition state/hydroxyl activation/theoretical calculation分类
化学化工引用本文复制引用
徐文媛,胡林,龙威,杜瑞焕,陈丽萍..镍基上羟基活化催化CH4-CO2重整的理论计算[J].浙江大学学报（理学版）,2013,40(2):177-181,5.基金项目
国家自然科学基金资助项目(No.21163005,31160187) （No.21163005,31160187）
江西省自然科学基金资助项目(No.2008GQ0060). （No.2008GQ0060）
