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- Title
Density functional theory study of the oxidative dehydrogenation of propane on the (001) surface of V<sub>2</sub>O<sub>5</sub>.
- Authors
Nguyen, Ngoc Ha; Tran, Thanh Hue; Nguyen, Minh Tho; Le, Minh Cam
- Abstract
The density functional theory using a plane-waves basis set and pseudopotential has been used to study the reaction pathways for ODH of propane on the V2O5(001) surface. The calculations indicated that propane adsoprtion step was initiated by the insertion of vanadyl oxygen O (1) into methylene C&bond;H bond forming an iso-propanol structure. This step is the rate-determining step with an activation energy of 23.3 kcal/mol. The subsequent step involved the abstraction of the second hydrogen by O (1) site leading the formation of propene. This process had an activation energy of 22.5 kcal/mol. The elimination of surface bound water molecule at the O (1) was a barrierless process. The energy required for this process was compensated from O2 dissociative adsorption. Finally, the electronic density of state has been applied to prove the reality of the calculated results. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
- Subjects
DENSITY functionals; FUNCTIONAL analysis; PSEUDOPOTENTIAL method; PROPANE; CHEMICAL bonds; PHYSICAL &; theoretical chemistry; QUANTUM chemistry
- Publication
International Journal of Quantum Chemistry, 2010, Vol 110, Issue 14, p2653
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.22389