Eur. Phys. J. D 52, 135-138 (2009)
https://doi.org/10.1140/epjd/e2009-00010-4

Theoretical study of the coadsorption of CO and O₂ on doped cationic gold clusters MAu_n⁺ (M = Ti, Fe, Au; n = 1, 6, 7)

¹ Instituto de Ciencia de Materiales, CSIC, Madrid, Spain
² Departamento de Matemáticas y Computación, Universidad de Burgos, Burgos, Spain
³ Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, Valladolid, Spain

Corresponding author: ^a balbas@fta.uva.es

Received: 19 September 2008
Published online: 24 January 2009

Abstract

We present a study based on first-principles calculations of the adsorption of CO on selected equilibrium configurations of MAu_nO₂⁺ (M = Ti, Fe; n = 1, 6, 7) complexes resulting from the adsorption of O₂ on doped cationic gold clusters MAu_n⁺. Empirical rules for the formation of CO₂-MAu_nO⁺ complexes are outlined. The desorption energy of CO₂ is calculated. The adsorption of a second CO molecule on the residual MAu_nO⁺ complex leads in some cases to the formation of CO₂-MAu_n⁺. The desorption of a second CO₂ molecule brings back to the initial doped gold cluster MAu_n⁺.