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Coadsorption properties of CO <inf>2</inf> and H <inf>2</inf>O on TiO <inf>2</inf> rutile (110): A dispersion-corrected DFT study

Sorescu, DC and Lee, J and Al-Saidi, WA and Jordan, KD (2012) Coadsorption properties of CO <inf>2</inf> and H <inf>2</inf>O on TiO <inf>2</inf> rutile (110): A dispersion-corrected DFT study. Journal of Chemical Physics, 137 (7). ISSN 0021-9606

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Adsorption and reactions of CO in the presence of H O and OH species on the TiO rutile (110)-(1×1) surface were investigated using dispersion-corrected density functional theory and scanning tunneling microscopy. The coadsorbed H O (OH) species slightly increase the CO adsorption energies, primarily through formation of hydrogen bonds, and create new binding configurations that are not present on the anhydrous surface. Proton transfer reactions to CO with formation of bicarbonate and carbonic acid species were investigated and found to have barriers in the range 6.1-12.8 kcalmol, with reactions involving participation of two or more water molecules or OH groups having lower barriers than reactions involving a single adsorbed water molecule or OH group. The reactions to form the most stable adsorbed formate and bicarbonate species are exothermic relative to the unreacted adsorbed CO and H O (OH) species, with formation of the bicarbonate species being favored. These results are consistent with single crystal measurements which have identified formation of bicarbonate-type species following coadsorption of CO and water on rutile (110). © 2012 American Institute of Physics. 2 2 2 2 2 2 2 2 2


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Item Type: Article
Status: Published
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: 21 August 2012
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 137
Number: 7
DOI or Unique Handle: 10.1063/1.4739088
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
PubMed ID: 22920134
Date Deposited: 12 Nov 2012 15:03
Last Modified: 30 Mar 2021 14:55


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