Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation
We investigate and discuss the catalytic reactivity of a transition metal M (M: Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation by performing total energy calculations, based on the density functional theory. Total atomic charge investigation along the reaction path shows that in breaking a C...
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| Main Authors: | , , , |
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| Format: | text |
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Animo Repository
2004
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| Subjects: | |
| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/4551 |
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| Institution: | De La Salle University |
| Summary: | We investigate and discuss the catalytic reactivity of a transition metal M (M: Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation by performing total energy calculations, based on the density functional theory. Total atomic charge investigation along the reaction path shows that in breaking a C-H bond of the cyclohexane, the σ donation dominates for a Pd and Cu atom as compared with a Pt atom, and the π back-donation dominates for a Ni atom as compared with a Pt atom. Our results indicate that the excess charge transfer causes more energy required for breaking the C -H bond of the cyclohexane with a Pd, Ni and Cu atom. |
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