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

Abstract

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 (1.94 Å) and Fe–C (2.09 Å) 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.

Keywords:

• carbon monoxide
• iron
• nickel
• computational

Acknowledgements

This work was supported by Programa de Cooperación Científico-Tecnológica MINCyT-CONACyT (MX/09/11), PIP 114-2008010010301 and 112-20090100785 (CONICET), PICT 1770, PGI 25/B029 (UTN), and SCyT-PGI (UNS). Juan, Brizuela and Simonetti are members of CONICET Argentina. We would like to thank the reviewers for their valuable comments.