Modification and functionalization of TiO<sub>2</sub> surfaces by adsorption of phosphonic acids is of great interest in view of its applications in biomaterials and corrosion protection. Experimental studies indicate strong and stable P-O-Ti bond formation during adsorption of phosphonic acid on TiO<sub>2</sub> surfaces. However, the mode and strength of adsorption continues to be debated. We have investigated the adsorption modes and bonding strength between the rutile (110) surface and methylphosphonate using quantum chemistry with periodic boundary conditions. The Crystal09 quantum software package was used with the Perdew-Wang ‘91 functional and various basis sets. The surface free energy, structure, ligand binding energy, and vibrational spectrum were computed. The computations indicate tridentate bonding between the rutile (110) surface and methylphosphonate, which is consistent with experimental data from FTIR spectroscopy. Understanding the mode and strength of adsorption can lead to a new generation of biomaterials that could withstand corrosion and prevent biological rejection.

Accurate quantum models of methylphosphonate adsorption onto a stable rutile surface

249th National Meeting (2015)

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