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Published on: February 10, 2023
Acetylacetone, an interesting anchoring group for ZnO-based organic-inorganic hybrid materials: a combined
Tangui Le Bahers1, Thierry Pauporté, Frédéric Labat
1Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, CNRS UMR-7575, Ecole Nationale Supérieure de Chimie de Paris, Chimie ParisTech, 11 rue P. et M. Curie, 75231 Paris Cedex 05, France. tangui-le-bahers@chimie-paristech.fr
Abstract:
Acetylacetone (acacH) adsorption on ZnO (10-10) surface has been studied by a theoretical periodic approach using density functional theory. Two dissociative adsorption modes were investigated and compared to the most stable adsorption mode of formic acid. Acetylacetone appears as a suitable anchoring group for hybrid materials, with adsorption energies of the same order of magnitude as formic acid. IR spectra of the acac/ZnO systems were computed in order to determine the spectral signature of adsorption and, possibly, of each adsorption mode to follow the coordination of acac on ZnO at the experimental level. The results have been compared to Fourier transform infrared (attenuated total reflection-IR) experimental spectra. The present investigation points out the interest of acetylacetone as an anchoring group for the development of new ZnO-based functionalized hybrid layers for corrosion protection, light emitting diodes, photocatalytic systems, and dye-sensitized solar cells.
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