(1) The calculated charge by DFT can prove that the K values are favored at neutral and negatively charged TiO2 surfaces since nucleophilic –OH (–O−) attack proceeds to form the corresponding adduct; therefore, at low pHs, this equilibrium is disfavored
(2)Ov vacancies extend the O1-C bond inducing O1-C cleavage
Read this research article: https://doi.org/10.1016/j.cej.2020.128141