Different Reactivities of TiO₂ Polymorphs:  Comparative DFT Calculations of Water and Formic Acid Adsorption at Anatase and Brookite TiO₂ Surfaces

High Resolution Image Download MS PowerPoint Slide Density functional theory calculations have been performed to determine the relationship between structures and reactivity of anatase and brookite TiO 2 surfaces. Brookite TiO 2 (210) has the same structural building block of anatase TiO 2 (101), but interatomic distances are slightly shorter and the blocks are arranged in a different way. Our calculations show that these differences significantly change the reactivity toward adsorption of various molecules, and most importantly, generate highly active sites at the junction between different structural units on brookite TiO 2 (210). These results suggest that brookite TiO 2 (210) would exhibit distinct activity, which may be useful in catalytic and photocatalytic applications.