NDLI: Adsorption and dehydrogenation of ethane, propane and butane on Rh<sub>13</sub> clusters supported on unzipped graphene oxide and TiO<sub>2</sub>(110)

Content Provider	Royal Society of Chemistry (RSC)
Author	Liu, Chi-You Chang, Chun-Chih Tsai, Ming-Kang Wu, Shiuan-Yau
Copyright Year	2017
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.
Starting Page	4989
Ending Page	4996
Page Count	8
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	7
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp07130a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Butane Adsorption LPI Media Dehydrogenation Chemical bond Electronvolt Density functional theory Dissociative Propane
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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