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In this chapter, we intend to present a generic understanding of surface reactivity and water dissociation on TiO 2 surfaces through a study of anatase TiO 2 (211) surface—an idea model surface containing both four-coordinated Ti atom (Ti 4 ) and five-coordinated Ti atom (Ti 5 ). Our first-principles calculations show that the (211) surface is a high reactivity surface and reveal that water molecule can be easily dissociated on a Ti 4 site while it hardly dissociates on Ti 5 site. Furthermore, we introduce bond-charge counting model to clarify the mechanism. More generally, after an intensive investigation of literature, we found that the bond-charge counting model is applicable to all anatase and rutile TiO 2 surfaces including step edges and vacancies where the reactivity of surfaces enable to dissociate water attribute to the existence of Ti 4 atom or equivalent Ti 4 atom.

The Reactivity of Anatase TiO2 (211) Surface and the Bond- Charge Counting Model