Adsorption and dehydrogenation of ethane, propane and butane on Rh13 clusters supported on unzipped graphene oxide and TiO2(110) - A DFT study

Chun Chih Chang, Chi You Liu, Shiuan Yau Wu, Ming-Kang Tsai

Research output: Contribution to journalArticle

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Abstract

The catalytic activity for the adsorption and dehydrogenation of alkanes (CnH2n+2, n = 2, 3, 4) on a low-symmetry Rh13 cluster (Rh13-Ls) is compared with a system consisting of the same cluster (Rh13-Ls) supported on either an unzipped graphene-oxide (UGO) sheet (Rh13-Ls/UGO) or a TiO2(110) surface (Rh13-Ls/TiO2). The adsorption energies of these alkanes, calculated using density-functional theory, follow the order Rh13-Ls/TiO2 ≈ Rh13-Ls/UGO > Rh13-Ls. Our proposed reaction path for the dehydrogenation of ethane, propane and butane on Rh13-Ls/UGO has first barrier heights of 0.21, 0.22 and 0.16 eV for the dissociation of a terminal C-H bond to form -C2H5, -C3H7 and -C4H9, respectively. Compared with the barriers on Rh13-Ls and Rh13-Ls/TiO2, the barrier on Rh13-Ls/UGO is the lowest for all alkanes. The calculated data, including the electronic distribution and the density of states of alkanes adsorbed on Rh13-Ls/UGO, Rh13-Ls and Rh13-Ls/TiO2, to support our results are presented.

Original languageEnglish
Pages (from-to)4989-4996
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number7
DOIs
Publication statusPublished - 2017 Jan 1

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Propane
Ethane
Graphite
Dehydrogenation
dehydrogenation
butanes
Discrete Fourier transforms
propane
ethane
Oxides
Adsorption
graphene
Alkanes
adsorption
oxides
alkanes
Density functional theory
butane
Catalyst activity
catalytic activity

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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Adsorption and dehydrogenation of ethane, propane and butane on Rh13 clusters supported on unzipped graphene oxide and TiO2(110) - A DFT study. / Chang, Chun Chih; Liu, Chi You; Wu, Shiuan Yau; Tsai, Ming-Kang.

In: Physical Chemistry Chemical Physics, Vol. 19, No. 7, 01.01.2017, p. 4989-4996.

Research output: Contribution to journalArticle

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