Anchor Group Influence on Molecule-Metal Oxide Interfaces: Periodic Hybrid DFT Study of Pyridine Bound to TiO2 via Carboxylic and Phosphonic Acid
Adsorption of pyridine to TiO2 anatase(1 0 1) surfaces via carboxylic acid and phosphonic acid anchor groups has been investigated using periodic DFT calculations. Stronger adsorption is observed for pyridine-4-phosphonic acid than for pyridine-4-carboxylic acid. Periodic molecular orbitals are visualized, and surface electron transfer properties are interpreted in terms of the orbital mixing. Mor