Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416946 | Journal of Molecular Structure: THEOCHEM | 2010 | 10 Pages |
Abstract
The chemisorption of radical species (CH3, CH3O, and HCOO) on Ni(1Â 1Â 1), Ni(1Â 0Â 0), and Ni(1Â 1Â 0) surfaces has been systematically studied by means of self-consistent, periodic, density functional theory (DFT-GGA) calculations. The calculated results showed that the adsorption energies are structure sensitive to the surface structure, that is, Ni(1Â 1Â 1)Â <Â Ni(1Â 0Â 0)Â <Â Ni(1Â 1Â 0) for CH3O and HCOO species, and Ni(1Â 0Â 0)Â <Â N(1Â 1Â 1)Â <Â Ni(1Â 1Â 0) for CH3 species. In addition, it is found that the adsorption energy of CH3O is larger than that of CH3 on a given metal surface.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Xian-Yong Pang, Chen Wang, Yu-Hua Zhou, Jin-Mo Zhao, Gui-Chang Wang,