The first studies of optical properties (experimental and theoretical) by DFT approach of the binuclear oxalate-bridged iron complex and photocatalytic application

Wafa Selmi (1) , Nabil Hosni (2) , Mathieu Marchivie (3) , Hager Maghraoui-Meherzi (2) , Mohamed Zid (1)

1 LR15SR01 - Laboratory of Materials Crystal Chemistry and Applied Thermodynamics
2 Laboratory of Analytical Chemistry and Electrochemistry
3 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

A new iron oxalate-phenanthroline was investigated by X-ray diffraction. Computational studies were performed using Density Functional Theory (DFT), with B3LYP functional. The crystal growth and spectroscopic analysis by FT-IR were carried out. The optical behavior of the complex was investigated by optical reflectance and transmittance measurements. The optical band gap was determined by the Tauc model, which is equal to 0.67 eV. The HOMO and LUMO analysis have been used to confirm the experimental energy band gap of the complex, which is found theoretical equal to 0.64 eV and to confirm the charge transfer occurs in the complex. Moreover, the electronegativity, hardness and softness have been calculated to get predictions about chemical behavior for the complex. The catalytic degradation of methylene-blue (MB), as an industrial pollutant, exposed to solar and xenon lamp radiation in the presence of the complex was investigated.

Mots clés: Oxalato complexes; DRX DFT; Photocatalysis; Methylene-blue

Domaines: Matériaux

Wafa Selmi, Nabil Hosni, Mathieu Marchivie, Hager Maghraoui-Meherzi, Mohamed Zid. The first studies of optical properties (experimental and theoretical) by DFT approach of the binuclear oxalate-bridged iron complex and photocatalytic application. Journal of Molecular Structure, 2021, 1228, 129719 (9 p.). ⟨10.1016/j.molstruc.2020.129719⟩. ⟨hal-03111255⟩