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CO<inf>2</inf> adsorption on TiO<inf>2</inf>(101) anatase: A dispersion-corrected density functional theory study

Sorescu, DC and Al-Saidi, WA and Jordan, KD (2011) CO<inf>2</inf> adsorption on TiO<inf>2</inf>(101) anatase: A dispersion-corrected density functional theory study. Journal of Chemical Physics, 135 (12). ISSN 0021-9606

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Abstract

Adsorption, diffusion, and dissociation of CO on the anatase (101) surface were investigated using dispersion-corrected density functional theory. On the oxidized surface several different local minima were identified of which the most stable corresponds to a CO molecule adsorbed at a five-fold coordinated Ti site in a tilted configuration. Surface diffusion is characterized by relatively small activation barriers. Preferential diffusion takes place along Ti rows and involves a cartwheel type of motion. The presence of a bridging oxygen defect or a surface interstitial Ti atom allows creation of several new strong binding configurations the most stable of which have bent CO structures with simultaneous bonding to two surface Ti atoms. Subsurface oxygen vacancy or interstitial Ti defects are found to enhance the bonding of CO molecules to the surface. CO dissociation from these defect sites is calculated to be exothermic with barriers less than 21 kcalmol. The use of such defects for catalytic activation of CO on anatase (101) surface would require a mechanism for their regeneration. © 2011 American Institute of Physics. 2 2 2 2 2 2


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Sorescu, DC
Al-Saidi, WA
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 28 September 2011
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 135
Number: 12
DOI or Unique Handle: 10.1063/1.3638181
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
MeSH Headings: Adsorption; Carbon Dioxide--chemistry; Quantum Theory; Surface Properties; Titanium--chemistry
PubMed ID: 21974546
Date Deposited: 12 Nov 2012 15:04
Last Modified: 30 Mar 2021 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/16173

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