On the properties of binary rutile MO_2 compounds, M = Ir, Ru, Sn, and Ti: A DFT study

摘要

We have studied the properties of bulk and different surfaces of rutile oxides, IrO_2, RuO_2, SnO_2, and TiO_2, and their binary compounds by means of density functional theory. As mixtures are employed in many applications, we have investigated the solubility, segregation, and overlayer formation of one of these oxides on a second metal from the series, as these aspects are critical for the chemical and electrochemical performances. Our results show that the bulk solubility is possible for several combinations. The electronic structure analysis indicates the activation of Ir states in Ir_xTi_(1-x)O_2 mixtures when compared to the parent IrO_2 compound or the reduction in the band gap of TiO_2 when Sn impurities are present. Segregation and oxygen-induced segregation of the second metal for the most common surfaces show a great extent of possibilities ranging from strong segregation to antisegregation, which depends on the oxygen ambient. The interaction of guest rutile overlayers on hosts is favourable and a wide range of growth properties (from multilayer formation to tridimensional particles) can be observed. Finally, a careful comparison with experimental information is presented, and for those cases where no data is available, the computed database can be used as a guideline by experimentalists.