太原理工大学学报2012，Vol.43Issue(3)：319-324,328,7.
CH4在Fe(111)上解离的DFT研究
DFT calculation of dissociation of CH4 on Fe (111) surface
摘要
Abstract
A density-functional theory method was adopted to systematically investigate the dissociation of CH4 on Fe(111) surface.The results were compared with those obtained on pure Ni (111) surface.It shows that the first step and the fourth step of CH,dissociation both are the rate-determining steps with the energy barrier of about 1.04 eV,which is 0.32eV lower than that on Ni(111),indicating that C is easier to form on Fe(111) surface.According to the results,the carbon formation would not.be inhibited by addition of Fe into Ni to form FCC NiFe catalyst,which is consistent with the experimental results.关键词
吸附/CH4解离/活化能/FeKey words
adsorption/CH4 dissociation/reaction barrier/Fe分类
化学化工引用本文复制引用
刘红艳,章日光,阎瑞霞,王宝俊..CH4在Fe(111)上解离的DFT研究[J].太原理工大学学报,2012,43(3):319-324,328,7.基金项目
国家自然科学基金资助项目(20976115) （20976115）
国家自然科学青年基金资助项目(20906066) （20906066）
