Comparative Study of the Adsorption of Aromatic Pollutants onto TiO2 (100) Surface via Molecular Simulation

摘要: The adsorption mode of benzoic acid onto the anatase TiO2 (100) surface has been studied through semi-empirical self-consistent field molecular orbital method MSINDO and is compared with previously determined modes four aromatic compounds: chlorobenzene, aniline, p-chlorophenol nitrobenzene. simulation results reveal that aniline molecules are adsorbed their ring positioned parallel to although they linked a lattice titanium atom via amino nitrogen phenolic oxygen respectively. In contrast, nitrobenzene found in perpendicular configurations attached chlorine atoms NO2 COOH groups calculated substrate–surface interaction energy influenced by degree basicity lone pair donating atoms, number linkages between substrate and, further, hydrogen bonding acidic atom. computed vibrational density states for these organic pollutants reasonably good agreement available experimental data previous theoretical results.