期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 948, 期 1-3, 页码 1-10出版社
ELSEVIER
DOI: 10.1016/j.theochem.2010.01.034
关键词
Adsorption energy; Ni surface; Structure sensitivity; DFT calculation; Slab model
资金
- National Natural Science Foundation of China [20273034, 20673063]
- NKStar
The chemisorption of radical species (CH3, CH3O, and HCOO) on Ni(1 1 1), Ni(1 0 0), and Ni(1 1 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(1 1 1) < Ni(1 0 0) < Ni(1 1 0) for CH3O and HCOO species, and Ni(1 0 0) < N(1 1 1) < Ni(1 1 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. (c) 2010 Elsevier B.V. All rights reserved.
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