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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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Abstract

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.


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Details

Item Type: Article
Status: Published
Creators/Authors:
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: 02 Feb 2019 21:55
URI: http://d-scholarship.pitt.edu/id/eprint/18576

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