Ab initio study of cyclohexane dehydrogenation on Pt(111)
College of Science
Shinku/Journal of the Vacuum Society of Japan
We investigate cyclohexane dehydrogenation on Pt(111) by performing total energy calculations based on the density functional theory (DFT). After interacting with the Pt, the Pt draws an H atom from the cyclohexane, and an H-Pt bond is formed. With the C-H bond broken, cyclohexyl intermediate (C 6H11) desorbs from Pt(111). The cleaved H atom, then, moves to the hollow site of Pt(111), and the desorbing cyclohexyl comes back to and adsorbs on Pt(111). The C-H bond cleavage requires an activation barrier of 1.18 eV, which is a little lower than that with a small Pt cluster.
Digitial Object Identifier (DOI)
Tsuda, M., Diño, W. A., Nakanishi, H., Watanabe, S., & Kasai, H. (2005). Ab initio study of cyclohexane dehydrogenation on Pt(111). Shinku/Journal of the Vacuum Society of Japan, 48 (3), 208-210. https://doi.org/10.3131/jvsj.48.208
Cyclohexane; Dehydrogenation; Platinum; Density functionals