eprintid: 18576
rev_number: 27
userid: 1419
dir: disk0/00/01/85/76
datestamp: 2013-04-30 20:45:30
lastmod: 2021-06-13 01:55:37
status_changed: 2013-04-30 20:45:30
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Lee, J
creators_name: Sorescu, DC
creators_name: Deng, X
creators_name: Jordan, KD
creators_email: 
creators_email: 
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: 
creators_id: 
creators_id: JORDAN
title: Diffusion of CO <inf>2</inf> on the rutile TiO <inf>2</inf>(110) surface
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
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.
date: 2011-12-15
date_type: published
publication: Journal of Physical Chemistry Letters
volume: 2
number: 24
pagerange: 3114 - 3117
refereed: TRUE
id_number: 10.1021/jz201339n
citation:   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.      
document_url: http://d-scholarship-dev.library.pitt.edu/18576/1/licence.txt