The oxides and their surfaces at the DFT level: Achievements and challenges

This chapter illustrates the state of the art of computational approaches to simulate oxide materials and oxide surfaces at the DFT level. First, the most critical methodological issue is discussed: the calculation of excited-states-related properties (Section 1) and the derivation of reliable structural model (Section 2), discussing pros and cons of the cluster and periodic approaches. Then, the chapter will focus on the description of the metal/oxide interfaces, a key aspect in modeling heterogeneous catalysts (Section 3). In Section 4, the catalytic role of metal clusters supported on oxide surfaces is shown for some particularly relevant reactions.