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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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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spelling oai:animorepository.dlsu.edu.ph:faculty_research-53382022-01-24T08:34:38Z Ab initio study of cyclohexane dehydrogenation on Pt(111) Tsuda, Muneyuki Diño, Wilson A. Nakanishi, Hiroshi Watanabe, Susumu Kasai, Hideaki 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. 2005-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/4553 info:doi/10.3131/jvsj.48.208 Faculty Research Work Animo Repository Cyclohexane Dehydrogenation Platinum Density functionals Physics
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Cyclohexane
Dehydrogenation
Platinum
Density functionals
Physics
spellingShingle Cyclohexane
Dehydrogenation
Platinum
Density functionals
Physics
Tsuda, Muneyuki
Diño, Wilson A.
Nakanishi, Hiroshi
Watanabe, Susumu
Kasai, Hideaki
Ab initio study of cyclohexane dehydrogenation on Pt(111)
description 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.
format text
author Tsuda, Muneyuki
Diño, Wilson A.
Nakanishi, Hiroshi
Watanabe, Susumu
Kasai, Hideaki
author_facet Tsuda, Muneyuki
Diño, Wilson A.
Nakanishi, Hiroshi
Watanabe, Susumu
Kasai, Hideaki
author_sort Tsuda, Muneyuki
title Ab initio study of cyclohexane dehydrogenation on Pt(111)
title_short Ab initio study of cyclohexane dehydrogenation on Pt(111)
title_full Ab initio study of cyclohexane dehydrogenation on Pt(111)
title_fullStr Ab initio study of cyclohexane dehydrogenation on Pt(111)
title_full_unstemmed Ab initio study of cyclohexane dehydrogenation on Pt(111)
title_sort ab initio study of cyclohexane dehydrogenation on pt(111)
publisher Animo Repository
publishDate 2005
url https://animorepository.dlsu.edu.ph/faculty_research/4553
_version_ 1767196111429173248

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