Loading…
Ch4 dissociation on Ni surfaces : Density functional theory study
CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on th...
Saved in:
Published in: | Surface science 2006-08, Vol.600 (16), p.3226-3234 |
---|---|
Main Authors: | , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Summary: | CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on the basis of the computed chemisorption energies. Ni(100) is the most preferred surface for CH4 dissociation, compared to Ni(110) and the widely investigated Ni(111). |
---|---|
ISSN: | 0039-6028 1879-2758 |
DOI: | 10.1016/j.susc.2006.06.008 |