Ab initio study of cyclohexane dehydrogenation on Pt(111)

Ab initio study of cyclohexane dehydrogenation on Pt(111)

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...

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Bibliographic Details
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
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Institution: De La Salle University

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https://animorepository.dlsu.edu.ph/faculty_research/4553

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