eprintid: 16171 rev_number: 30 userid: 1291 dir: disk0/00/01/61/71 datestamp: 2012-11-12 14:54:32 lastmod: 2021-06-13 01:55:43 status_changed: 2012-11-12 14:54:32 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: CO2 adsorption on TiO2(110) rutile: Insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments ispublished: pub divisions: sch_as_chemistry full_text_status: public abstract: Adsorption of CO2 on the rutile(110) surface was investigated using dispersion-corrected density functional theory and scanning tunneling microscopy (STM). On the oxidized surface the CO2 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 CO2 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. date: 2011-03-14 date_type: published publication: Journal of Chemical Physics volume: 134 number: 10 refereed: TRUE issn: 0021-9606 centers: cen_other_molecularmatsim id_number: 10.1063/1.3561300 pmid: 21405184 citation: Sorescu, DC and Lee, J and Al-Saidi, WA and Jordan, KD (2011) CO2 adsorption on TiO2(110) rutile: Insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments. Journal of Chemical Physics, 134 (10). ISSN 0021-9606 document_url: http://d-scholarship-dev.library.pitt.edu/16171/1/licence.txt