A THEORETICAL-STUDY OF THE ADSORPTION OF OXALIC-ACID ON TIO2

This paper presents results of periodic Hartree-Fock calculations on t he adsorption of oxalic acid on rutile and anatase TiO2 structures. On e dimensional polymers are used as models for TiO2 bare surfaces. Oxal ic acid undergoes dissociative adsorption leading to the oxalate bonde d to two adjacent Ti atoms, which seems to be the most stable form of oxalic acid on TiO2 surfaces. The adsorption is stronger on the anatas e polymer than on the rutile polymer and thus the crystal growth of Ti O2, in the presence of oxalic acid, leads to the rutile structure.