▎ 摘　　要

The catalytic activity for the adsorption and dehydrogenation of alkanes (CnH2n+2, n = 2, 3, 4) on a low-symmetry Rh-13 cluster (Rh-13-L-s) is compared with a system consisting of the same cluster (Rh-13-L-s) supported on either an unzipped graphene-oxide (UGO) sheet (Rh-13-L-s/UGO) or a TiO2(110) surface (Rh-13-L-s/TiO2). The adsorption energies of these alkanes, calculated using density-functional theory, follow the order Rh-13-L-s/TiO2 approximate to Rh-13-L-s/UGO > Rh-13-L-s. 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 Rh-13-L-s and Rh-13-L-s/TiO2, the barrier on Rh-13-L-s/UGO is the lowest for all alkanes. The calculated data, including the electronic distribution and the density of states of alkanes adsorbed on Rh-13-L-s/UGO, Rh-13-L-s and Rh-13-Ls/TiO2, to support our results are presented.