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

  • ISSPIC’14 - 14th International Symposium on Small Particles and Inorganic Cluster
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Abstract

We present a study based on first-principles calculations of the adsorption of CO on selected equilibrium configurations of MAunO2 + (M = Ti, Fe; n = 1, 6, 7) complexes resulting from the adsorption of O2 on doped cationic gold clusters MAun +. Empirical rules for the formation of CO2-MAunO+ complexes are outlined. The desorption energy of CO2 is calculated. The adsorption of a second CO molecule on the residual MAunO+ complex leads in some cases to the formation of CO2-MAun +. The desorption of a second CO2 molecule brings back to the initial doped gold cluster MAun +.

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Authors and Affiliations

  1. Instituto de Ciencia de Materiales, CSIC, Madrid, Spain

    E. M. Fernández

  2. Departamento de Matemáticas y Computación, Universidad de Burgos, Burgos, Spain

    M. B. Torres

  3. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, Valladolid, Spain

    L. C. Balbás

Authors
  1. E. M. Fernández
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  2. M. B. Torres
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  3. L. C. Balbás
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Correspondence to L. C. Balbás.

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Fernández, E., Torres, M. & Balbás, L. Theoretical study of the coadsorption of CO and O2 on doped cationic gold clusters MAun + (M = Ti, Fe, Au; n = 1, 6, 7). Eur. Phys. J. D 52, 135–138 (2009). https://doi.org/10.1140/epjd/e2009-00010-4

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  • DOI: https://doi.org/10.1140/epjd/e2009-00010-4

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