Description:
AbstractWe investigated the adsorption of formic, acetic, benzoic acids, phenol, nitrobenzene molecules on rutile‐TiO2 (1 1 0) surface using the density functional theory (DFT) calculations. Details of the interaction between the investigated molecules and rutile‐TiO2 (1 1 0) surface were thoroughly considered by using the charge transfer and atoms in molecules analyses. The most stable configurations have been found upon adsorption of these molecules on TiO2 surface by employing the Perdew‐Burke‐Ernzerhof (PBE) functional and projector‐augmented wave method approach and utilizing the periodic slab model. The adsorption processes are determined to be strong chemisorptions, characterized by high adsorption energies in the range of ‐18.5 to ‐28.8 kcal.mol‐1. Stability of the adsorption configurations is significantly contributed by attractive Ti∙∙∙O electrostatic interaction and O‐H∙∙∙O strong hydrogen bond. The interactions between the adsorbed molecules on the rutile‐TiO2 (1 1 0) surface are stronger for the >COOH groups than for–OH or –NO2 groups. The results show that the TiO2‐rutile is regarded as a potential adsorption material and an efficient photocatalyst for removal of these organic compounds.