Using computational approaches to model hematite surfaces

Oxide surfaces are very important in many areas of science and technology. The development of both new experimental surface techniques and theoretical approaches, has allowed a better understanding of metal oxide surfaces. In this work, a forcefield-based method is applied to the calculation of some properties of the α-Fe2O3(0 0 1) and (0 1 2) surfaces, with the aim to obtain equilibrium structures (relaxed atomic positions of surface atoms) and some data on the energetics of the adsorption of H2O and SO2 molecules on these surfaces.