Molecular and Dissociative Adsorption of a Diethylsulfide Molecule on (010) and (001) Faces of a TiO2 Anatase Nanoparticle Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2015, Volume: 56, Number: 5, Pages: 813-822 Pages count : 10 DOI: 10.1134/S0022476615050017 | ||
Tags | chemisorption, decontamination, desulfurization, frozen surface, photocatalysis, PM6 and PM7 semi-empirical methods, quantum calculations | ||
Authors |
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Affiliations |
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Funding (3)
1 | Federal Agency for Scientific Organizations | V.45.3.2. |
2 | Russian Foundation for Basic Research | 15-08-01936 |
3 | Russian Foundation for Basic Research | 13-08-01286 |
Abstract:
Adsorption of aliphatic sulfide on the faces of a 1.4×1.4×2.1 nm anatase nanoparticle of the stoichiometry
Ti114O228 with ideal (001) and (100) faces are considered in this work. Molecular adsorption on the (001)
face proceeds with the enthalpy varying from –6 kcal/mol to –38 kcal/mol by coordinating the sulfide
sulfur atom to titanium and oxygen atoms, with the most exothermic adsorption occurring on atoms of the
edges between (001) and (010) or (100) faces. Molecular adsorption on the (100) face proceeds with the
enthalpy varying from –18 kcal/mol to –30 kcal/mol by coordinating the sulfur atom to oxygen atoms or
simultaneously to oxygen and titanium atoms. In molecular adsorption complexes the S–Ti coordination
bond length is 2.56-2.69 Å and the S–O bond length is 2.35-2.57 Å. Dissociative adsorption is observed on
the (100) face and proceeds with the enthalpy up to –23 kcal/mol by coordinating the thiyl group to
titanium and oxygen atoms and the ethyl group to surface oxygen atoms
Cite:
Vorontsov A.V.
Molecular and Dissociative Adsorption of a Diethylsulfide Molecule on (010) and (001) Faces of a TiO2 Anatase Nanoparticle
Journal of Structural Chemistry. 2015. V.56. N5. P.813-822. DOI: 10.1134/S0022476615050017 WOS Scopus РИНЦ
Molecular and Dissociative Adsorption of a Diethylsulfide Molecule on (010) and (001) Faces of a TiO2 Anatase Nanoparticle
Journal of Structural Chemistry. 2015. V.56. N5. P.813-822. DOI: 10.1134/S0022476615050017 WOS Scopus РИНЦ
Original:
Воронцов А.В.
Молекулярная и диссоциативная адсорбция молекулы диэтилсульфида на гранях (010) и (001) наночастицы TiO2 модификации анатаз
Журнал структурной химии. 2015. Т.56. №5. С.813-822. DOI: 10.15372/JSC20150501 RSCI РИНЦ
Молекулярная и диссоциативная адсорбция молекулы диэтилсульфида на гранях (010) и (001) наночастицы TiO2 модификации анатаз
Журнал структурной химии. 2015. Т.56. №5. С.813-822. DOI: 10.15372/JSC20150501 RSCI РИНЦ
Dates:
Submitted: | Mar 25, 2014 |
Accepted: | Dec 22, 2014 |
Published print: | Sep 1, 2015 |
Published online: | Dec 16, 2015 |
Identifiers:
Web of science | WOS:000365764600001 |
Scopus | 2-s2.0-84948401720 |
Elibrary | 24975445 |
Chemical Abstracts | 2015:1923937 |
OpenAlex | W2206683728 |