eprintid: 16183
rev_number: 32
userid: 1291
dir: disk0/00/01/61/83
datestamp: 2012-11-12 15:03:47
lastmod: 2021-06-13 01:55:35
status_changed: 2012-11-12 15:03:47
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Sorescu, DC
creators_name: Lee, J
creators_name: Al-Saidi, WA
creators_name: Jordan, KD
creators_email: 
creators_email: 
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: 
creators_id: 
creators_id: JORDAN
title: 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
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: 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.
date: 2012-08-21
date_type: published
publication: Journal of Chemical Physics
volume: 137
number: 7
refereed: TRUE
issn: 0021-9606
centers: cen_other_molecularmatsim
id_number: 10.1063/1.4739088
pmid: 22920134
citation:   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     
document_url: http://d-scholarship-dev.library.pitt.edu/16183/1/licence.txt