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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 2 in the presence of H 2O and OH species on the TiO 2 rutile (110)-(1×1) surface were investigated using dispersion-corrected density functional theory and scanning tunneling microscopy. The coadsorbed H 2O (OH) species slightly increase the CO 2 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 2 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 2 and H 2O (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 2 and water on rutile (110). © 2012 American Institute of Physics.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Sorescu, DCdsorescu@pitt.eduDSORESCU
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: 08 Jun 2022 19:55


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