The Nature of the Active Sites of Titanium Oxide Photocatalysts Stabilized on an Active Carbon Surface. A Theoretical ab initio Study Full article
Journal |
Journal of Molecular Structure: THEOCHEM
ISSN: 0166-1280 |
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Output data | Year: 2000, Volume: 529, Number: 1-3, Pages: 135-139 Pages count : 5 DOI: 10.1016/S0166-1280(00)00540-6 | ||||
Tags | Ab initio quantum chemical study, Active carbon, HF/Lan12dz level, Titanium oxide photocatalyst | ||||
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Abstract:
Ab initio quantum chemical studies at the HF/Lanl2dz level of theory were performed for two different cluster models representing a graphite surface and their interactions with dihydrogen, water, and four-coordinated titanium oxide. Both associative and dissociative channels of their interaction with the specific active sites on graphite were considered. Based on the results of these calculations, it was suggested that active sites for the titanium oxides on active carbon can be represented by the OTi(OH)3 fragment formed through the dehydroxylation of the surface OH-groups by the four-coordinated titanium oxide species.
Cite:
Zhanpeisov N.U.
, Harada M.
, Anpo M.
The Nature of the Active Sites of Titanium Oxide Photocatalysts Stabilized on an Active Carbon Surface. A Theoretical ab initio Study
Journal of Molecular Structure: THEOCHEM. 2000. V.529. N1-3. P.135-139. DOI: 10.1016/S0166-1280(00)00540-6 WOS Scopus РИНЦ
The Nature of the Active Sites of Titanium Oxide Photocatalysts Stabilized on an Active Carbon Surface. A Theoretical ab initio Study
Journal of Molecular Structure: THEOCHEM. 2000. V.529. N1-3. P.135-139. DOI: 10.1016/S0166-1280(00)00540-6 WOS Scopus РИНЦ
Dates:
Submitted: | Nov 6, 1999 |
Accepted: | Feb 22, 2000 |
Published online: | Aug 24, 2000 |
Published print: | Sep 8, 2000 |
Identifiers:
Web of science | WOS:000089543600018 |
Scopus | 2-s2.0-0034623191 |
Elibrary | 13353145 |
Chemical Abstracts | 2000:586588 |
Chemical Abstracts (print) | 133:251912 |
OpenAlex | W2025880173 |