Catalytic Reactivity of a Transition Metal (Pt, Pd, Ni and Cu) Atom on Cyclohexane Dehydrogenation

Abstract

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 σdonation 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.