A DFT Study on the Structure and Properties of Cu/Cr₂O₃ Catalyst

Abstract

Abstract Using DFT method, the stable adsorption configurations of Cu 4 cluster on Cr 2 O 3 (0001) surface were investigated. The regular tetrahedron structure and the planar structures were considered as the initial adsorption configuration of Cu 4 cluster, respectively. The adsorption energies of the two structures were also calculated. The simulation result indicated that the adsorption energy of the regular tetrahedron structure was higher than that of the planar structure, and thus the regular tetrahedron structure was confirmed to be the stable adsorption configuration for Cu 4 cluster on Cr 2 O 3 (0001) surface. Moreover, it was observed that the Cu 4 cluster showed the definite stable adsorption sites on Cr 2 O 3 (0001) surface, namely 3‐fold O sites. During the adsorption process of Cu 4 cluster onto Cr 2 O 3 (0001) surface, the Cu 4 cluster could bond with more Cr or O atoms on the surface, and the apparent charge transfer also occurred correspondingly. Meanwhile, the Cu 4 cluster and Cr 2 O 3 (0001) surface would bond in the form of local polarization to enhance the stability of adsorption configuration.