Density functional theory study of the oxidative dehydrogenation of propane on the (001) surface of V2O5 |
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| Authors: | Ngoc Ha Nguyen Thanh Hue Tran Minh Tho Nguyen Minh Cam Le |
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| Institution: | 1. Department of Chemistry, and Center for Computational Science, Hanoi National University of Education, Hanoi, Vietnam;2. Department of Chemistry, and Mathematical Modeling and Computational Science Center (LMCC), University of Leuven, B‐3001 Leuven, Belgium |
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| 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? 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 |
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| Keywords: | oxidative dehydrogenation density functional theory activation barrier density of state |
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