Open AccessDiffusion of CO2 on the Rutile TiO2(110) Surface
Author(s) -
Junseok Lee,
Dan C. Sorescu,
Xingyi Deng,
Kenneth D. Jordan
Publication year - 2011
Publication title -
the journal of physical chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.563
H-Index - 203
ISSN - 1948-7185
DOI - 10.1021/jz201339n
Subject(s) - scanning tunneling microscope , rutile , diffusion , density functional theory , surface diffusion , diffusion barrier , materials science , vacancy defect , molecule , quantum tunnelling , activation barrier , activation energy , chemistry , analytical chemistry (journal) , crystallography , computational chemistry , nanotechnology , thermodynamics , adsorption , physics , layer (electronics) , optoelectronics , organic chemistry , chromatography
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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