The cutting-edge photovoltaic cells are an indispensable part of the ongoing progress of earth-friendly plans for daily life energy consumption. However, the continuous electrical demand that extends to the nighttime requires a prior deployment of efficient real-time storage systems. In this regard, metal-air batteries have presented themselves as the most suitable candidates for solar energy storage, combining extra lightweight with higher power outputs and promises of longer life cycles. Scientific research over non-precious functional catalysts has always been the milestone and still contributing significantly to exploring new advanced materials and moderating the cost of both complementary technologies. Metal-organic frameworks (MOFs)-derived functional materials have found their way to the application as storage and conversion materials, owing to their structural variety, porous advantages, as well as the tunability and high reactivity. In this review, we provide a detailed overview of the latest progress of MOF-based materials operating in metal-air batteries and photovoltaic cells.

Organic photovoltaic cells have received significant interest due to the low-cost manufacturing and compatibility to deposit on flexible substrate. However, this technology suffers from certain problems including lowest solar spectrum absorption by reason of the large band gap of donor materials. This could return to the lack of extensive studies concerning the effects of geometric structures and the energy levels associated with the synthesis of molecules. In this context, six organic π-conjugated molecules based on imidazolinone with low band gap have been studied theoretically using quantum methods namely density functional theory (DFT) and time dependent-density functional theory (TD-DFT). The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and chemicals descriptors of these molecules have been examined in this work. Spectroscopic and electronic properties have been reported in order to study the parameters which affect photovoltaic efficiency. The calculated results of these compounds show a lower HOMO energy, large absorption spectra, and good theoretical open circuit voltage. The findings of this work are helpful to enhance the performance of bulk hetero junction organic solar cells (BHJ).

Motivated by the use of chitosan (Ch), and cellulose acetate (AC) as organic matrices in several therapeutic drugs, a theoretical study has been elaborated through the density functional theory method (DFT) to investigate the interaction mechanism between two essential ions for the human body Ca²⁺, K⁺ and two organic matrices chitosan (Ch), and cellulose acetate (AC). Many physical and chemical aspects have been carried out after the achievement of structural optimization. This involves structural parameters, molecular electrostatic potential (MEPs), interaction energy, reactivity indexes, frontier molecular orbitals (FMOs), quantum theory atoms in molecules (QTAIM) analysis and non-covalent interaction (NCI) analysis. The results of FMOs, MEPs and reactivity index studies have revealed that the site of interaction can be predicted. The calculation of electron interaction energies shows that those ions interact with the matrix of AC and Ch. Concretely, the Ca²⁺ ion interacted efficiently with the AC matrix. The structural analysis results show that the interaction of Ch and ions appear spontaneously (ΔG < 0) while the interaction of AC and ions (ΔG > 0), requires more energy to occur. Finally, the QTAIM analysis data indicates that the interactions of AC -ions and Ch-ions are non-covalent presenting an electrostatic character.