Ab initio study of cyclohexane dehydrogenation with a transition metal (Pt, Pd, Ni and Cu) atom

• Main Authors: Tsuda, Muneyuki, Diño, Wilson Agerico, Nakanishi, Hiroshi, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2004
• Subjects: Cyclohexane; Dehydrogenation; Hydrogen—Storage; Transition metals; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/3993
• Institution: De La Salle University

To investigate cyclohexane dehydrogenation by a transition metal M (M: Pt, Pd, Ni and Cu) atom, we perform total energy calculations, based on the density functional theory. We consider the process where cyclohexane approaches the M atom. Upon interacting with the M atom, the M atom draws an H atom...