CHdissociation on Co（0001）: A density functional theory study

被引：0
作者：
Wei Huang Lulu Sun Peide Han Jinzhen Zhao Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province Taiyuan University of Technology Taiyuan Shanxi China College of Materials Science and Engineering Taiyuan University of Technology Taiyuan Shanxi China [1 ,1 ,2 ,1 ,1 ,30024 ,2 ,30024 ]
机构：
来源：
Journal of Natural Gas Chemistry | 2012年 / 01期
关键词：
adsorption; dehydrogenation; CH4; Co(0001);
D O I：
暂无
中图分类号：
O621.1 [有机化学理论、物理有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
CH4 dissociation on Co(0001) surfaces is an important step, which has been investigated at the level of density functional theory. It is found that CH4 is unfavorable to adsorb on Co(0001), while CH4 favores to dissociate to CH3, CH2 and CH on Co(0001) surface by sequential dehydrogenation. In the whole process of CH4 dehydrogenation, CH4 dissociate to CH3 and H is the rate-determining step. The calculated results show that CH2 and CH exist mainly on Co(0001) surface, while the dehydrogenation of CH into C and H is difficult.
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页码：98 / 103
页数：6
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