▎ 摘　　要

The catalytic activity of rhodium nanoclusters (Rh-13) on unzipped graphene oxide (Rh-13/UGO) has been investigated for comparison with Rh-13 nanoclusters and Rh(111) surfaces. The binding energy of Rh atoms on UGO is less than the cohesive energy (-5.75 eV) of bulk Rh, indicating that the Rh atoms adsorbed on UGO tend to collect into clusters. We systematically calculated the adsorption energies of CO2 on Rh-13 nanoclusters in various stable shapes on unzipped graphene oxide; Rh-13-I-h/UGO had the highest energy (where the I-h represents icosahedral shape), -1.18 eV, with the C-O bond being elongated from 1.17 to 1.29 angstrom; the barrier to dissociation of CO2 on Rh-13-I-h/UGO is, accordingly, the smallest (E-a = 0.45 eV), indicating that Rh-13-I-h/UGO might act as an effective material to adsorb and activate the scission of the C-O bond of CO2. The calculated data required to support all evidence of this result, including the electronic distribution and the density of states, are provided.