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 the system of the same cluster (Rh13–Ls) but supported on either an unzipped graphene-oxide (UGO) sheet (Rh13–Ls/UGO) or an TiO2(110) surface (Rh13–Ls/TiO2). The adsorption energies, calculated with density-functional theory, of these alkanes 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 barriers of height 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, required to support all evidence of this result are presented.

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

253rd National Meeting (2017)

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