Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation
College of Science
Shinku/Journal of the Vacuum Society of Japan
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.
Digitial Object Identifier (DOI)
Tsuda, M., Diño, W., Nakanishi, H., & Kasai, H. (2004). Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation. Shinku/Journal of the Vacuum Society of Japan, 47 (3), 155-158. https://doi.org/10.3131/jvsj.47.155
Transition metals; Catalysis; Cyclohexane; Dehydrogenation