Ab initio study of cyclohexane dehydrogenation on Pt(111)
We investigate cyclohexane dehydrogenation on Pt(111) by performing total energy calculations based on the density functional theory (DFT). After interacting with the Pt, the Pt draws an H atom from the cyclohexane, and an H-Pt bond is formed. With the C-H bond broken, cyclohexyl intermediate (C 6H1...
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| Main Authors: | , , , , |
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| Format: | text |
| Published: |
Animo Repository
2005
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| Subjects: | |
| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/4553 |
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| Institution: | De La Salle University |