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CO<inf>2</inf> adsorption on TiO<inf>2</inf>(110) rutile: Insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments

Sorescu, DC and Lee, J and Al-Saidi, WA and Jordan, KD (2011) CO<inf>2</inf> adsorption on TiO<inf>2</inf>(110) rutile: Insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments. Journal of Chemical Physics, 134 (10). ISSN 0021-9606

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Abstract

Adsorption of CO on the rutile(110) surface was investigated using dispersion-corrected density functional theory and scanning tunneling microscopy (STM). On the oxidized surface the CO molecules are found to bind most strongly at the five-fold coordinated Ti sites adopting tilted or flat configurations. The presence of bridging oxygen defects introduces two new adsorption structures, the most stable of which involves CO molecules bound in tilted configurations at the defect sites. Inclusion of dispersion corrections in the density functional theory calculations leads to large increases in the calculated adsorption energies bringing these quantities into good agreement with experimental data. The STM measurements confirm two of the calculated adsorption configurations. © 2011 American Institute of Physics. 2 2 2


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Sorescu, DC
Lee, J
Al-Saidi, WA
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 14 March 2011
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 134
Number: 10
DOI or Unique Handle: 10.1063/1.3561300
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
PubMed ID: 21405184
Date Deposited: 12 Nov 2012 14:54
Last Modified: 30 Mar 2021 14:55
URI: http://d-scholarship.pitt.edu/id/eprint/16171

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