ELECTROSTATIC POTENTIAL CALCULATIONS ON CRYSTALLINE TiO2: THE SURFACE REDUCIBILITY OF RUTILE AND ANATASE

From calculations of the electrostatic potential at the most densely packed rutile (110) and anatase (001) crystal faces. greater reducibility of the coordinatively unsaturated Ti4 ’ _ Ions at the rutile surface than at the anatase surface is predicted. Consequently, the intrinsic hewis acidity of coordinatively unsaturated Ti? ’- Ions at the (110) face of rutile is larger than that of the T14+ ions at the anatase face. Thii may relate to some esperimentaily observed differences in catalytic activity between rutile and anatase