Ab initio study of cyclohexane dehydrogenation on Pt(111)

• Main Authors: Tsuda, Muneyuki, Diño, Wilson A., Nakanishi, Hiroshi, Watanabe, Susumu, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2005
• Subjects: Cyclohexane; Dehydrogenation; Platinum; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/4553
• Institution: De La Salle University

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 6H1...