Carbon monoxide adsorption on a nickel iron surface: Bonding and electronic structure computational study

CANTO, G. , DZIB, L. , LANZ, C. , JUAN, A. , BRIZUELA, G. , SIMONETTI, S.

MOLECULAR PHYSICS

TAYLOR & FRANCIS LTD

Lugar: Londres; Año: 2012 vol. 110 p. 113 - 120

0026-8976

CO adsorption on the FeNi(111) surface has been studied by density functional theory calculations. The CO molecule presents its most stable geometry in an intermediate position between the bridge Ni site and the top Fe site. Ni-C (1.94Å) and Fe-C (2.09Å) interactions occur after molecular adsorption. The main interactions occur involving C s-metal p and C p-metal d orbitals. The new interactions weaken the metal bonding. As a consequence, the strength of local metal bonds decreases by 15% from the original bulk value.