A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces

A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces

The geometries and binding energies of CO2 adsorbates on Pt(100) and Pt(111) cluster surfaces were calculated by means of an improved version of the extended Hückel molecular orbital method. The polarization of the surface by an applied electric potential and coadsorption of H atoms were included in...

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Veröffentlicht in:Langmuir 1998-07, Vol.14 (14), p.3901-3908
Hauptverfasser: Zinola, C. F, Gomis-Bas, C, Estiú, G. L, Castro, E. A, Arvia, A. J
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Sprache:eng
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Chemistry
Exact sciences and technology
General and physical chemistry
Solid-gas interface
Surface physical chemistry
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container_issue 14
container_start_page 3901
container_title Langmuir
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creator Zinola, C. F
Gomis-Bas, C
Estiú, G. L
Castro, E. A
Arvia, A. J
description The geometries and binding energies of CO2 adsorbates on Pt(100) and Pt(111) cluster surfaces were calculated by means of an improved version of the extended Hückel molecular orbital method. The polarization of the surface by an applied electric potential and coadsorption of H atoms were included in the model. For simulated applied potentials in the range −1.0 to 1.0 V, CO2 coordination geometries (side-on, formate) involving two adsorbate atoms bonded to the surface are favored, regardless the surface topology and the presence of coadsorbed H atoms. In agreement with experiment, larger binding energies are always calculated for the Pt(100) cluster surface.
doi_str_mv 10.1021/la980447+
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subjects Chemistry
Exact sciences and technology
General and physical chemistry
Solid-gas interface
Surface physical chemistry
title A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
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