Article ID Journal Published Year Pages File Type
5416946 Journal of Molecular Structure: THEOCHEM 2010 10 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, , , , ,