In this work, two organic materials as dyes, namely, methylene blue (MB) and methyl red (MR), have been proposed to play the role of the electron donor in organic photovoltaic (OPV) cells. We use the PCBM as a well-known electron acceptor. The density functional theory (DFT) method has been used to determine the electrostatic potential and the frontier molecular orbitals (FMO), of the methylene blue (MB) and the methyl red (MR) compounds. Nonlinear optical (NLO) descriptors have been determined for the two compounds. The potential energy surface analysis has been performed by the DFT method using the exchange and correlation of Becke, Lee, Yang, and Parr Gradient Corrected Functional (B3LYP) with the standard 6-31G(d) base. We have performed another theoretical study using quantum time-dependent density functional theory (TD-DFT) on both MB and MR as organic dyes to determine their UV-Vis spectra. The results of the energy gap, chemical hardness, dipole moment, and hyperpolarizability show that MB may be chemically more reactive Than MR. The present work has proposed a bilayer organic photovoltaic (OPV) cell to contribute to the valorization of the two dyes as solar materials. The developed photovoltaic cell project has used electrical and energetic parameters that can describe the OPV cell based on ([MB or MR]: PCBM). Open-circuit voltage (Voc), excitation energy, and oscillator strength have been theoretically determined. The results of the present work showed a remarkably high open circuit voltage, especially in the case of methyl red (1.55 V) more than in the case of the methylene blue (0.84 V) so that both of the two dyes can be a good candidate for organic solar cells.

In this study the degradation of an azo dye, Methyl Red, which is used in textile industry, using Fenton reaction was studied and optimized by a chemometrics method. Fenton oxidation is one of the Advanced Oxidation Processes (AOPs), in which hydroxyl radicals are generated from Fenton’s reagents (Fe2+, H2O2). The effects of various experimental parameters in this reaction were investigated using Central Composite Design (CCD) method. The experimental design was done at five levels of operating parameters. 28 experiments, with 4 factors and 5 levels for each factor were designed. These factors (or variables) include [Fe2+], [H2O2], [oxalate] and the reaction time. A full-quadratic polynomial equation between the percentage of dye degradation (as the response) and the studied parameters was established. After removing the non-significant terms from the model, response surface method was used to obtain the optimum conditions. The optimum ranges of variables were: 0.1 - 0.4 mM for [Fe2+], 13.5-22 mM for [H2O2], 1.5-2 mM for [Oxalate], and 115-125 min for the reaction time. Also the results of extra experiments showed that these optimized values can be used for real samples and yield to high values for the response.