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Insights into the adsorption of organic molecules on rutile TiO 2 (1 1 0) surface: A theoretical study
Author(s) -
Tri Nguyen Ngoc,
Dai Ho Quoc,
Trung Nguyen Tien
Publication year - 2018
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.201800082
Subject(s) - adsorption , rutile , molecule , nitrobenzene , density functional theory , materials science , computational chemistry , hydrogen bond , chemistry , inorganic chemistry , chemical physics , organic chemistry , catalysis
Abstract We investigated the adsorption of formic, acetic, benzoic acids, phenol, nitrobenzene molecules on rutile‐TiO 2 (1 1 0) surface using the density functional theory (DFT) calculations. Details of the interaction between the investigated molecules and rutile‐TiO 2 (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 TiO 2 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‐TiO 2 (1 1 0) surface are stronger for the >COOH groups than for–OH or –NO 2 groups. The results show that the TiO 2 ‐rutile is regarded as a potential adsorption material and an efficient photocatalyst for removal of these organic compounds.