MSINDO quantum chemical modeling study of water molecule adsorption at nano-sized anatase TiO2 surfaces

An ONIOM and DFT study of water and ammonia adsorption on anatase TiO2 (001) cluster

“…In the case of water adsorption on relaxed (001) cluster, they reported that nonactivated dissociation of water takes place with exothermic relative energy difference of 54.12 kcal/ mol, while on fixed (001) cluster molecular adsorption is found to be more favored. Wahab et al [27] studied the adsorption of water molecule onto the (100), (010), and (001) surfaces of nano-sized anatase TiO 2 with semi-empirical MSINDO method, and they reported molecular and dissociative water adsorption energy values on anatase TiO 2 (001) as À17.7 and À24.6 kcal/mol, respectively. They were in agreement with other computational and experimental studies, and they stated that the dissociated form of water molecule adsorption on anatase TiO 2 surfaces is always more stabilized than the molecular form.…”

“…There are many theoretical studies about water adsorption reactions and surface properties on anatase TiO 2 (001) [17][18][19][20][21][22][23][24][25][26][27]. Fahmi and Minot [17] investigated water adsorption on TiO 2 -anatase surfaces by using periodic Hartree-Fock method, and they reported that water adsorps on acidic site (the titanium atom) and later it dissociates to give hydroxyl groups.…”

Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles

“…In order to circumvent the spin localization phenomenon due to the coordinative unsaturated sites, a similar water saturation strategy was followed, which has been reported in a previous study [17]. This relatively small cluster is utilized in order to avoid excessive computational expense in the subsequent adsorption calculations.…”

Combining a molecular modelling approach with direct current and high power impulse magnetron sputtering to develop new TiO2 thin films for antifouling applications

“…The first mechanism that has been considered is the interaction between water and the surface of TiO 2 . It can lead to the adsorption of a water molecule or to its dissociation forming fully or partially hydroxylated surfaces [30][31][32][33]. This step was not considered for the hydroxylated stainless steel surfaces as it was supposed that hydroxyl groups already describe the effect of water on these surfaces.…”