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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) |
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| Authors: | E M Fernández M B Torres L C Balbás |
| Institution: | 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 |
| 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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