Molecular Mechanism of the Formic Acid Decomposition on V2O5/TiO2 Catalysts: A Periodic DFT Analysis Научная публикация
Журнал |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Вых. Данные | Год: 2011, Том: 115, Номер: 44, Страницы: 21755-21762 Страниц : 8 DOI: 10.1021/jp204652n | ||
Ключевые слова | Adsorption; Carbon dioxide; Catalysts; Dehydration; Dehydrogenation; Density functional theory; Desorption; Dewatering; Titanium dioxide | ||
Авторы |
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Организации |
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Реферат:
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.
Библиографическая ссылка:
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
Даты:
Поступила в редакцию: | 19 мая 2011 г. |
Принята к публикации: | 15 сент. 2011 г. |
Опубликована online: | 14 окт. 2011 г. |
Опубликована в печати: | 10 нояб. 2011 г. |
Идентификаторы БД:
Web of science | WOS:000296394300030 |
Scopus | 2-s2.0-80455131354 |
РИНЦ | 18012203 |
Chemical Abstracts | 2011:1310528 |
Chemical Abstracts (print) | 155:535726 |
OpenAlex | W2323185432 |