Molecular Mechanism of the Formic Acid Decomposition on V2O5/TiO2 Catalysts: A Periodic DFT Analysis Full article
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The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Output data | Year: 2011, Volume: 115, Number: 44, Pages: 21755-21762 Pages count : 8 DOI: 10.1021/jp204652n | ||
Tags | Adsorption; Carbon dioxide; Catalysts; Dehydration; Dehydrogenation; Density functional theory; Desorption; Dewatering; Titanium dioxide | ||
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Abstract:
Molecular and dissociative forms of formic acid adsorption on the V2O5/TiO2 model surface, possible intermediates, and transition states along of the dehydrogenation (HCOOH → CO2 + H2) and dehydration (HCOOH → CO + H2O) pathways have been studied by the periodic density functional theory. The CI-NEB analysis of the reaction pathways showed that two types of molecular adsorbed HCOOH species initiate two completely different reaction channels. The first more stable adsorbed form is transformed into the surface formates, which decompose according to the “formate mechanism” to yield products of dehydrogenation, whereas the second weakly adsorbed molecular form decomposes, releasing CO and forming surface hydroxyls. Recombination of two surface hydroxyl groups V–OH to form adsorbed H2O, followed by water desorption, completes the catalytic dehydration cycle without participation of the formate species. Comparison of the reaction pathways demonstrates that both dehydrogenation and dehydration of formic acid may occur over VOx/TiO2 model catalysts with the preferable dehydration pathway.
Cite:
Avdeev V.I.
, Parmon V.N.
Molecular Mechanism of the Formic Acid Decomposition on V2O5/TiO2 Catalysts: A Periodic DFT Analysis
The Journal of Physical Chemistry C. 2011. V.115. N44. P.21755-21762. DOI: 10.1021/jp204652n WOS Scopus РИНЦ
Molecular Mechanism of the Formic Acid Decomposition on V2O5/TiO2 Catalysts: A Periodic DFT Analysis
The Journal of Physical Chemistry C. 2011. V.115. N44. P.21755-21762. DOI: 10.1021/jp204652n WOS Scopus РИНЦ
Dates:
Submitted: | May 19, 2011 |
Accepted: | Sep 15, 2011 |
Published online: | Oct 14, 2011 |
Published print: | Nov 10, 2011 |
Identifiers:
Web of science | WOS:000296394300030 |
Scopus | 2-s2.0-80455131354 |
Elibrary | 18012203 |
Chemical Abstracts | 2011:1310528 |
Chemical Abstracts (print) | 155:535726 |
OpenAlex | W2323185432 |