Cyclohexane dehydrogenation catalyst design based on spin polarization effects

We investigate and discuss spin polarization effects on cyclohexane (C6H12) dehydrogenation using a Ni atom as a test catalyst, by performing total energy calculations based on the density functional theory (DFT). We compare the results with those of the well known catalyst Pt. We consider the process where cyclohexane approaches a transition metal M (M: Ni and Pt), and determine the reaction paths from the calculated potential energy surfaces (PESs) for singlet cyclohexane/M and triplet cyclohexane/Ni systems. Unlike the singlet cyclohexane/Ni, no energy is required to separate cyclohexyl intermediate (C6H11) from the H–Ni system for the triplet cyclohexane/Ni. Our results suggest that the catalytic reactivity of spin-polarized Ni becomes close to that of Pt, which is considered to be, up to now, the best catalyst for cyclohexane dehydrogenation.