CO adsorption and dissociation on Pt(111) and Ni(111) surfaces.

CO adsorption and dissociation on Pt(111) and Ni(111) surfaces.
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by Y.Morikawa, J.J.Mortensen, B. Hammer, and J. K. Nørskov. Surface
Science, **386**, 67 (1997).

Abstract
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CO adsorption and dissociation processes have been studied using
first-principles total energy and force calculations. The adsorption
energies, atomic structures and vibrational modes of molecularly
chemisorped states are well reproduced in the present calculations. We
have examined several possible dissociation paths of CO on Pt(111) and
Ni(111) surfaces. The dissociation energy barrier of CO on the Ni(111)
surface is much smaller than that on the Pt(111) surface in agreement
with experimental results.