%A J Lee
%A DC Sorescu
%A X Deng
%A KD Jordan
%J Journal of Physical Chemistry Letters
%T Diffusion of CO <inf>2</inf> on the rutile TiO <inf>2</inf>(110) surface
%X The diffusion of CO 2 molecules on a reduced rutile TiO 2(110)-(1?1) surface has been investigated using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. The STM feature associated with a CO 2 molecule at an oxygen vacancy (VO) becomes increasingly streaky with increasing temperature, indicating thermally activated CO 2 diffusion from the VO site. From temperaturedependent tunneling current measurements, the barrier for diffusion of CO 2 from the VO site is estimated to be 3.31 ? 0.23 kcal/mol. The corresponding value from the DFT calculations is 3.80 kcal/mol. In addition, the DFT calculations give a barrier for diffusion of CO 2 along Ti rows of only 1.33 kcal/mol. ? 2011 American Chemical Society.
%N 24
%P 3114 - 3117
%V 2
%D 2011
%R 10.1021/jz201339n
%L pittir18576