Density functional theory study on the catalytic properties of BaTiO ₃ as solid oxide fuel cell anode

The present paper describes our Density Functional Theory (DFT) study about the interaction of H, H₂, CH₄, H₂S on a four layered slab BaTiO₃(001) with BaO- and TiO₂-terminations. We found that H adsorption is more stable on TiO₂-terminated. Moreover, when two H atoms interact with the surface either BaO- or TiO ₂- terminated they will form H₂O and an oxygen vacancy. When, H₂ interacts with BaO-terminated we observed the formation of H₂O and an oxygen vacancy. When H₂ interacts with TiO ₂- terminated we observed the dissociation of the molecule to form two OH-. CH₄ adsorption is more stable on TiO₂-terminated, nevertheless the value is minor. When H₂S interacts with both surfaces, one of the H from H₂S bonds with the O from both surfaces to form OH-, for the case of TiO₂-terminated, the remaining HS- will bond with the surface Ti.