Journal
APPLIED SURFACE SCIENCE
Volume 256, Issue 20, Pages 5929-5934Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2010.03.078
Keywords
DFT; Adsorption; CH4; Co(111); Dehydrogenation
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Funding
- National Natural Science Foundation of China [20676087]
- National Basic Research Program of China [2005CB221204]
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The dehydrogenation of CH4 on the Co(1 1 1) surface is studied using density functional theory calculation (DFT). It is found that CH4 is favored to dissociate to CH3 and then transforms to CH2 and CH by sequential dehydrogenation, and CH4 activation into CH3 and H is the rate-determining step on the Co(1 1 1) surface. CH2 is quite unstable on Co(1 1 1) surface. CH dehydrogenation into C and H is difficult. CH3 and H prefer to adsorb on 3-fold hollow hcp and fcc sites, and CH2, CH and C prefer to adsorb on hcp sites. (C) 2010 Elsevier B. V. All rights reserved.
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