Oxidation of Formaldehyde to Formic Acid over V2O5/TiO2 Catalysts: A DFT Analysis of the Molecular Reaction Mechanisms Full article
Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Output data | Year: 2009, Volume: 113, Number: 7, Pages: 2873-2880 Pages count : 8 DOI: 10.1021/jp806231e | ||
Tags | DENSITY-FUNCTIONAL THEORY; VANADIUM-OXIDE CATALYSTS; TEMPERATURE-PROGRAMMED REDUCTION; Ti-O CATALYST; IN-SITU IR; SELECTIVE OXIDATION; V2O5-TiO2-ANATASE CATALYST; THEORETICAL-ANALYSIS; TOLUENE OXIDATION; V2O5 CATALYSTS | ||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 06-0308137 |
Abstract:
Oxidation of formaldehyde to formic acid on the surface of titania-supported vanadia is studied with density functional theory (DFT) and a dioxo-vanadyl (O═V−O−V═O) catalyst model. Two probable mechanisms (a redox Mars−van Krevelen mechanism and an associative mechanism) are considered and transition states and intermediates along these reaction pathways are investigated. The key intermediate of the redox mechanism is a dioxymethylene complex. Its successive transformation leads to a stable surface formate complex. The subsequent transformation of formate to formic acid can occur only in the presence of dioxygen. The key intermediate of the associative mechanism is a peroxo−oxo−methylene complex. Its successive transformation leads to the adsorbed formic acid. On the basis of the calculated activation barriers, the associative mechanism appears to be more probable.
Cite:
Avdeev V.I.
, Parmon V.N.
Oxidation of Formaldehyde to Formic Acid over V2O5/TiO2 Catalysts: A DFT Analysis of the Molecular Reaction Mechanisms
The Journal of Physical Chemistry C. 2009. V.113. N7. P.2873-2880. DOI: 10.1021/jp806231e WOS Scopus РИНЦ
Oxidation of Formaldehyde to Formic Acid over V2O5/TiO2 Catalysts: A DFT Analysis of the Molecular Reaction Mechanisms
The Journal of Physical Chemistry C. 2009. V.113. N7. P.2873-2880. DOI: 10.1021/jp806231e WOS Scopus РИНЦ
Dates:
Submitted: | Jul 15, 2008 |
Accepted: | Dec 4, 2008 |
Published online: | Jan 26, 2009 |
Published print: | Feb 19, 2009 |
Identifiers:
Web of science | WOS:000263299600032 |
Scopus | 2-s2.0-62149133910 |
Elibrary | 13612927 |
Chemical Abstracts | 2009:109765 |
Chemical Abstracts (print) | 150:167763 |
OpenAlex | W2094283676 |