Mechanism of Oxygen Exchange between CO2 and TiO2(101) Anatase
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00426067" target="_blank" >RIV/61388955:_____/14:00426067 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp410420e" target="_blank" >http://dx.doi.org/10.1021/jp410420e</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp410420e" target="_blank" >10.1021/jp410420e</a>
Alternative languages
Result language
angličtina
Original language name
Mechanism of Oxygen Exchange between CO2 and TiO2(101) Anatase
Original language description
The mechanism of oxygen exchange between CO2 and a defective anatase (101) surface was investigated by density functional theory calculations including corrections for long-range dispersion interactions and for on-site Coulomb interactions. The calculations identify a carbonate-like configuration at a surface oxygen defect site as the key intermediate species responsible for the oxygen exchange. The stability of this species, its vibrational frequencies, and the reaction barriers involved in the oxygenexchange mechanism are found to be highly dependent on the specific value of the Hubbard U correction used to describe the on-site Coulomb interactions within the GGA+U procedure. U parameter values that result in CO2 adsorption energies and reaction barriers for oxygen exchange consistent with the results of room-temperature experiments are smaller (U <= 2.5 eV) than those that reproduce the experimental band gap or location of defect states in the band gap of the reduced TiO2 crystal.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
118
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
1628-1639
UT code for WoS article
000330252600026
EID of the result in the Scopus database
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