An ab initio study of the CH2O adsorption on the MgO (100) surface. Effects of replacing the active Mg ion by different metallic cations |
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Authors: | J. Oviedo, C. Jim nez Calzado, M. A. San Miguel, A. M rquez,J. Fern ndez Sanz |
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Affiliation: | Departamento de Química Física, Facultad de Química, Universidad de Sevilla, E-41012, Sevilla, Spain |
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Abstract: | A theoretical analysis of the interaction between formaldehyde, CH2O, and the MgO (100) surface is reported. Ab initio Hartree-Fock calculations are carried out using an embedded cluster approach in which the environment is described by both total ion potentials and point charges. The cluster selected to describe the CH2O-surface interaction is CH2O[MgO5]8−, in which the formaldehyde oxygen is coordinated to the Mg2+ ion. The effect of the addition of metallic cations to the catalyst is analysed by replacing the cluster Mg2+ ion by Na+, Al3+, Sc3+ and Ti4+ so as to modify the Lewis acid properties of the surface. The different contributions to the adsorbate-surface interaction are analysed, and the theoretical vibrational frequencies are discussed. |
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Keywords: | Ab initio Adsorption Embedded cluster |
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