TITLE

Atomic and molecular adsorption on Rh(111)

AUTHOR(S)
Mavrikakis, M.; Rempel, J.; Greeley, J.; Hansen, L. B.; Nørskov, J. K.
PUB. DATE
October 2002
SOURCE
Journal of Chemical Physics;10/8/2002, Vol. 117 Issue 14, p6737
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A systematic study of the chemisorption of both atomic (H, O, N, S, C), molecular (N[SUB2], CO, NO), and radical (CH[SUB3], OH) species on Rh(111) has been performed. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91 and RPBE functionals, have been employed to determine preferred binding sites, detailed chemisorption structures, binding energies, and the effects of surface relaxation for each one of the considered species at a surface coverage of 0.25 ML. The thermochemical results indicate the following order in the binding energies from the least to the most strongly bound: N[SUB2]
ACCESSION #
7405198

 

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