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Diffusion of CO <inf>2</inf> on the rutile TiO <inf>2</inf>(110) surface

Lee, J and Sorescu, DC and Deng, X and Jordan, KD (2011) Diffusion of CO <inf>2</inf> on the rutile TiO <inf>2</inf>(110) surface. Journal of Physical Chemistry Letters, 2 (24). 3114 - 3117.

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The diffusion of CO molecules on a reduced rutile TiO (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 molecule at an oxygen vacancy (VO) becomes increasingly streaky with increasing temperature, indicating thermally activated CO diffusion from the VO site. From temperaturedependent tunneling current measurements, the barrier for diffusion of CO 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 along Ti rows of only 1.33 kcal/mol. © 2011 American Chemical Society. 2 2 2 2 2 2


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Lee, J
Sorescu, DC
Deng, X
Jordan, KDjordan@pitt.eduJORDAN
Date: 15 December 2011
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry Letters
Volume: 2
Number: 24
Page Range: 3114 - 3117
DOI or Unique Handle: 10.1021/jz201339n
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
Date Deposited: 30 Apr 2013 20:45
Last Modified: 30 Mar 2021 14:55


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