@article{pittir16183,
          volume = {137},
          number = {7},
           month = {August},
           title = {Coadsorption properties of CO {\ensuremath{<}}inf{\ensuremath{>}}2{\ensuremath{<}}/inf{\ensuremath{>}} and H {\ensuremath{<}}inf{\ensuremath{>}}2{\ensuremath{<}}/inf{\ensuremath{>}}O on TiO {\ensuremath{<}}inf{\ensuremath{>}}2{\ensuremath{<}}/inf{\ensuremath{>}} rutile (110): A dispersion-corrected DFT study},
          author = {DC Sorescu and J Lee and WA Al-Saidi and KD Jordan},
            year = {2012},
         journal = {Journal of Chemical Physics},
             url = {http://d-scholarship-dev.library.pitt.edu/16183/},
        abstract = {Adsorption and reactions of CO 2 in the presence of H 2O and OH species on the TiO 2 rutile (110)-(1{$\times$}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). {\copyright} 2012 American Institute of Physics.}
}