Electronic Properties of the Active Sites Present at the (011) Surface of MoO2

Abstract

The DFT method was used to describe the electronic structure of the catalytically interesting (011) surface of molybdenum dioxide, with attention being particularly focused on the properties of the active sites, both molybdenum and oxygen, present at this surface. In addition, a comparison of (011)MoO2 and (100)MoO3 surfaces was undertaken since both surfaces contain not only differently coordinated oxygen sites but also the bare molybdenum centres. The electronic structures of both surfaces were obtained using the cluster method and DFT approach. The local properties of the different surface sites exposed at the (011)MoO2 surface, viz. five- and six-fold coordinated Mo atoms and nucleophilic O sites with different coordination numbers, have been discussed using charge densities, bond-order indices and molecular orbital diagrams.