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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2004
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oai:animorepository.dlsu.edu.ph:faculty_research-53402022-05-11T03:53:18Z Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki 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. 2004-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/4551 info:doi/10.3131/jvsj.47.155 Faculty Research Work Animo Repository Transition metals Catalysis Cyclohexane Dehydrogenation Physics |
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Transition metals Catalysis Cyclohexane Dehydrogenation Physics |
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Transition metals Catalysis Cyclohexane Dehydrogenation Physics Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation |
| description |
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. |
| format |
text |
| author |
Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki |
| author_facet |
Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki |
| author_sort |
Tsuda, Muneyuki |
| title |
Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation |
| title_short |
Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation |
| title_full |
Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation |
| title_fullStr |
Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation |
| title_full_unstemmed |
Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation |
| title_sort |
catalytic reactivity of a transition metal (pt, pd, ni and cu) atom on cyclohexane dehydrogenation |
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Animo Repository |
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2004 |
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https://animorepository.dlsu.edu.ph/faculty_research/4551 |
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