ZIF-67 MOF-Derived Mn3O4 @ N-Doped C as a Supercapacitor Electrode in Different Alkaline Media.

Transition-metal oxide has been identified as an auspicious material for supercapacitors due to its exceptional capacity. The inadequate electrochemical characteristics, such as prolonged cycle stability, can be ascribed to factors, such as low electrical conductivity, sluggish reaction kinetics, and a deficiency of active sites. The transition-metal oxides derived from the MOF materials offer a larger surface area with enriched active sites and a faster reaction rate along with good electrical conductivity. The manganese (Mn)-based metal-organic framework (MOF)-derived materials were produced using the pyrolysis method. Zeolitic imidazolate frameworks (ZIF-67) were fabricated in water at ambient temperature with the aid of triethylamine. Multiple techniques were used to examine the characteristics of the fabricated electrode materials. The influence of the electrolyte on the electrochemical activity of the Mn3O4@N-doped C electrode materials was determined in KOH, NaOH, and LiOH. For manufacturing of "Mn3O4@N-doped C", ZIF-67 was used as a precursor. The capacitive performance of the Mn3O4@N-doped C electrode increased as a result of nitrogen-doped carbon; after 5000th cycles, the electrode retained an excellent rate capability and a high specific capacitance (Cs) of 980 F g-1 at 1 A g-1 under 2.0 KOH electrolyte in a three electrode system. The carbonized manganese oxide displays also had a high Cs of 686 F g-1 in two electrode systems in 2.0 M KOH. Materials made from MOFs show promise as capacitive materials for applications in energy conversion storage owing to their straightforward synthesis and strong electrochemical performance.

Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach.

The organic compounds with a π-bond system lead to electric charge delocalization which enables them to reveal fascinating nonlinear optical properties. Mono-carbonyl curcuminoids also have an appealing skeleton from the conjugation view point. Interesting chemical structures of the 3,5-bis(arylidene)-N-benzenesulfonyl-4-piperidone derivatives motivated us to perform density functional theory (DFT)-based studies. Therefore, computations using the B3LYP/6-311G(d,p) functional of DFT were executed to explore geometric parameters, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies, and natural bond orbital (NBO) analyses. Moreover, three different functionals such as HF, B3LYP, and M06 with the 6-311G(d,p) basis set were used to investigate the average polarizability ⟨α⟩ and first hyperpolarizability (ßtot)-based properties of all compounds. A good concurrence among calculated and experimental parameters was obtained through root mean square error calculations. The molecular stability of piperidone derivatives was examined using the Hirshfeld surface and NBO analyses. Natural population analysis was also performed to obtain insights about atomic charges. Calculated HOMO-LUMO energies showed that charge transfer interactions take place within the molecules. Moreover, global reactivity parameters including electronegativity, chemical hardness, softness, ionization potential, and electrophilicity were calculated using the HOMO and LUMO energies. The average polarizability ⟨α⟩ and first hyperpolarizability (ßtot) values of all compounds were observed to be larger in magnitude at the aforesaid functional than the standard compound.

Effect of ZnO Nanoparticles Coating Layers on Top of ZnO Nanowires for Morphological, Optical, and Photovoltaic Properties of Dye-Sensitized Solar Cells.

This paper reports on the synthesis of ZnO nanowires (NWs), as well asthe compound nanostructures of nanoparticles (NPs) and nanowires (NWs+NPs) with different coating layers of NPs on the top of NWs and their integration in dye-sensitized solar cells (DSSCs). In compound nanostructures, NWs offer direct electrical pathways for fast electron transfer, and the NPs of ZnOdispread and fill the interstices between the NWs of ZnO, offering a huge surface area for enough dye anchoring and promoting light harvesting. A significant photocurrent density of 2.64 mA/cm2 and energy conversion efficiency of 1.43% was obtained with NWs-based DSSCs. The total solar-to-electric energy conversion efficiency of the NWs+a single layer of NPs was found to be 2.28%, with a short-circuit photocurrent density (JSC) of 3.02 mA/cm2, open-circuit voltage (VOC) of 0.74 V, and a fill factor (FF) of 0.76, which is 60% higher than that of NWs cells and over 165% higher than NWs+a triple layer of NPs-based DSSCs. The improved performance was obtained due to the increased specific surface area for higher dye anchoring and light harvesting of compound nanostructures with NWs+a single layer of NPs.