Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 2, Issue 24, Pages 3114-3117Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz201339n
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- National Energy Technology Laboratory's ongoing research under the RES [DE-FE0004000]
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The diffusion of CO2 molecules on a reduced rutile TiO2(110)-(1x1) surface has been investigated using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. The STM feature associated with a CO2 molecule at an oxygen vacancy (V-O) becomes increasingly streaky with increasing temperature, indicating thermally activated CO2 diffusion from the V-O site. From temperature-dependent tunneling current measurements, the barrier for diffusion of CO2 from the V-O 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 CO2 along Ti rows of only 1.33 kcal/mol.
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