Computational studies on the atomic and electronic structure of γ − Al 2O3 surfaces

Abstract

Is an important material for many industrial applications, such as petrochemistry, automotive and especially in catalysis, due to its large surface area. Even though, this material has great technological relevance, its atomic structure it is still unknown. Given that, having the proper atomic structure of this material is crucial to understanding and improving its properties, this is an active field of research with many open questions. So, in this work we perform DFT studies in surfaces using two of the most cited theoretical models proposed in the literature: Pinto (Model 1) and Digne (Model 2). The analysis of the electronic configurations of the bulk structure and the surfaces (111), (001) and (110) was done for both models.Additionally, the surface energies were computed to determine that the surfaces (111)a and (111), were the most energetically favorable for Model 1 and 2, respectively. From the most stable surfaces in each Model, non-stoichiometric surfaces were obtained by generating O vacancies. Finally, UPS spectra and work functions were simulated for the most stable cases. These results can be used to contraste with future experiments and test the accuracy of the Models.