J.J. Gutierrez-Sevillano, A. Podsiadły-Paszkowska, B.M.Szyja, S. Calero
Applied Surface Science
2021
560
149884
In this work we use classical methods to develop an accurate model able to describe the interactions between the molecule of water and the hematite surface. We study the variation of the interaction energy between the water molecule and the surface regarding some geometrical aspects such as the proximity to different parts of the surface, the molecule-surface distance, and the orientation of the molecule. We obtain energy profiles and compare them with results obtained using DFT. In the study we use polarizable and non-polarizable models to find out the best balance between simple and fast models, and accurate results. We found that our developed point charges model reproduces the DFT results better than a core shell model. The obtained force field parameters will make it possible to accelerate the research on the iron oxides and water interfaces used in the description of the water-splitting reaction, which is a low-emission hydrogen source.