On the design of models for an accurate description of the water – hematite interface

In this work we use classical methods to develop an accurate model able describe the interactions between molecule of water and hematite surface. We study variation interaction energy surface regarding some geometrical aspects such as proximity different parts surface, molecule-surface distance, orientation molecule. obtain profiles compare them with results obtained using DFT. polarizable non-polarizable models find out best balance simple fast models, results. found that our developed point charges reproduces DFT better than a core shell model. The force field parameters will make it possible accelerate research on iron oxides interfaces used in description water-splitting reaction, which is low-emission hydrogen source.