where E(EG-TiCl2-O-surface) is the total energy of ethylene glycol bound to titanium tetrachloride on the hydroxylated surface, E(HCl) is the total energy of a free HCl molecule released as by-product, E(EG) is the total energy of the ethylene glycol molecule and E(TiCl3-O-surface) is the total energy of Ti(Cl)3 terminated hydroxylated surface. In computing the energies in Eqn ( ) and ( ), we also employ van der Waals interactions using the DFT-D3 parameterisation. . Similar energy expressions are used for the TDAMAT precursor.