First principle study of hybrid materials based on conjugated polymers and zirconium oxide as a proficient sensor for H2S gas

Abstract

A density functional-based study of polymer/zirconium oxide composites has been carried out to explore their optical and electronic properties for developing an efficient sensor for the HS analyte. Composites of Zirconium oxide (ZrO) with three different conjugated polymers; polythiophene (PTh), polypyrrole (PPy), and polyaniline (PAni) have been designed. Narrowing of the band gap, favorable interaction, and shift of charge density from the polymer unit to the metal oxide evidenced the stability and suitability of designed composites for sensing applications. The natural bond orbital (NBO) analysis, frontier orbital pictures, and configuration establish that electron density shifts from the polymer unit to the ZrO in optimised composites. Perturbation in electronic and optical properties after binding of HS on composite surfaces supports the sensing ability of composites toward H. The high magnitude of binding energy and significant blue shifts in absorption spectra confirm the sensing of the H analyte by the designed composites.