Theoretical Study of the Physisorption of CO on Metal Oxide Surfaces Using the KSCED-DFT Approach

[img]PDF - Authorized users only
Language: English
102Kb
Title:Theoretical Study of the Physisorption of CO on Metal Oxide Surfaces Using the KSCED-DFT Approach
Creators:
Vulliermet, Nathalie
Wesolowski, Tomasz A.
Weber, Jacques
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 63, 9, pp. 1447-1459
Uncontrolled Keywords:Magnesium oxides, IR Frequencies, Physisorption, Frozen electron density, Clusters, Zinc oxides, Carbon monoxide

Abstract

Theoretical studies on structure and stretching frequency of the CO molecule physisorbed on the MgO(100) or ZnO(1010) surfaces are reported. The properties of the adsorbed molecule were investigated by means of the recently developed formalism of Kohn-Sham equations with constrained electron density (KSCED). The KSCED method makes it possible to divide a large system into two subsystems and to study one of them using Kohn-Sham-like equations with an effective potential which takes into account the interactions between subsystems. This method (KSCED) was shown to be adequate to study the properties of the CO molecule adsorbed on the MgO(100) surface as reported in a previous paper (Wesolowski <i>et. al.</i>:<i> J. Mol. Struct</i>., <i>THEOCHEM</i>, in press). The effect of the interactions with the surface on the CO stretching frequency and geometry was analyzed for vertically bound (C-down) CO at the Zn-site of the ZnO(1010) surface. The ZnO(1010) surface was represented using several cluster models: Zn<sup>2+</sup>, (ZnO<sub>3</sub>)<sup>4-</sup>, or Zn<sub>9</sub>O<sub>9</sub> embedded in a matrix of point charges. The KSCED frequency shift of the CO stretching vibration is blue-shifted and in good agreement with experiment.

Title:Theoretical Study of the Physisorption of CO on Metal Oxide Surfaces Using the KSCED-DFT Approach
Creators:
Vulliermet, Nathalie
Wesolowski, Tomasz A.
Weber, Jacques
Uncontrolled Keywords:Magnesium oxides, IR Frequencies, Physisorption, Frozen electron density, Clusters, Zinc oxides, Carbon monoxide
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:63
Number:9
Page Range:pp. 1447-1459
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19981447UNSPECIFIED
ID Code:1392
Item Type:Article
Deposited On:06 Feb 2009 17:09
Last Modified:06 Feb 2009 16:09

Citation

Vulliermet, Nathalie; Wesolowski, Tomasz A.; Weber, Jacques (1998) Theoretical Study of the Physisorption of CO on Metal Oxide Surfaces Using the KSCED-DFT Approach. Collection of Czechoslovak Chemical Communications, 63 (9). pp. 1447-1459. ISSN 0010-0765

Repository Staff Only: item control page