relation: http://d-scholarship-dev.library.pitt.edu/18576/
title: Diffusion of CO <inf>2</inf> on the rutile TiO <inf>2</inf>(110) surface
creator: Lee, J
creator: Sorescu, DC
creator: Deng, X
creator: Jordan, KD
description: 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.
date: 2011-12-15
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/18576/1/licence.txt
identifier:   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.      
relation: 10.1021/jz201339n