Home
Scholarly Works
Density functional theory and experimental studies...
Journal article

Density functional theory and experimental studies of caffeic acid adsorption on zinc oxide and titanium dioxide nanoparticles

Abstract

The outstanding adsorption properties of proteins, containing catecholic amino acid, 1,3,4-dihydroxyphenylalanine, and recent advances in nanoparticle functionalization using catecholates have generated interest in catecholate adsorption.

The outstanding adsorption properties of proteins, containing catecholic amino acid, l -3,4-dihydroxyphenylalanine (DOPA), and recent advances in nanoparticle functionalization using molecules from the catechol family have generated interest in the investigation of catechol adsorption and applications of catecholates in nanotechnology. Caffeic acid (CA) is the closest molecular analogue of DOPA. Density functional theory has been applied for the modelling of CA adsorption on the surface of ZnO and TiO 2 . Different adsorption modes have been investigated and corresponding adsorption energies were evaluated. According to the calculated energies, the adsorption of CA is energetically favourable at both surfaces with a stronger affinity to TiO 2 . The results of theoretical studies were supported by experimental investigations of CA adsorption. The use of CA as a dispersant for hydrothermal synthesis of ZnO allowed for the fabrication of ZnO nanorods with reduced size and increased aspect ratio. The CA, adsorbed during the hydrothermal synthesis on ZnO nanorods, allowed for their electrosteric dispersion and the electrophoretic deposition (EPD) of ZnO films from stable colloidal suspensions. In another strategy, CA was added as a dispersant for the dispersion of TiO 2 nanorods and the EPD of TiO 2 films. The advantages of catecholates for the synthesis of nanoparticles and fabrication of thin films are discussed.

Authors

Zhang T; Wojtal P; Rubel O; Zhitomirsky I

Journal

RSC Advances, Vol. 5, No. 129, pp. 106877–106885

Publisher

Royal Society of Chemistry (RSC)

Publication Date

December 8, 2015

DOI

10.1039/c5ra21511k

ISSN

2046-2069

Labels

Contact the Experts team