Phosphonic Acid Adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations
Phosphonic acid (H3PO3) is a candidate as an anchor group that can be used to bind a wide range of molecules to TiO2 surfaces, with practical applications for example in dye-sensitized solar cells. Adsorption geometries and energies of H3PO3 on the TiO2 anatase (1 0 1) surface have therefore been investigated using quantum-chemical periodic hybrid ab initio Hartree Fock density functional theory c