Enhanced photocatalytic and electrochemical performance of hydrothermally prepared NiO-doped Co nanocomposites.

In this study, we synthesize nanostructured nickel oxide (NiO) and doped cobalt (Co) by combining nickel(II) chloride hexahydrate (NiCl2.6H2O) and sodium hydroxide (NaOH) as initial substances. We analyzed the characteristics of the product nanostructures, including their structure, optical properties, and magnetic properties, using various techniques such as x-ray diffraction (XRD), scanning electron microscopy (SEM), ultraviolet absorption spectroscopy (UV-Vis), Fourier transform infrared (FTIR) spectroscopy, and vibrating sample magnetometers (VSM). The NiO nanoparticles doped with Co showed photocatalytic activity in degrading methylene blue (MB) dye in aqueous solutions. We calculated the degradation efficiencies by analyzing the UV-Vis absorption spectra at the dye's absorption wavelength of 664 nm. It was observed that the NiO-doped Co nanoparticles facilitated enhanced recombination and migration of active elements, which led to more effective degradation of organic dyes during photocatalysis. We also assessed the electrochemical properties of the materials using cyclic voltammetry (CV) and impedance spectroscopy in a 1 mol% NaOH solution. The NiO-modified electrode exhibited poor voltammogram performance due to insufficient contact between nanoparticles and the electrolyte solution. In contrast, the uncapped NiO's oxidation and reduction cyclic voltammograms displayed redox peaks at 0.36 and 0.30 V, respectively.

Vibrational spectra, NBO, HOMO-LUMO and conformational stability studies of 4-hydroxythiobenzamide.

In this work, the experimental and theoretical study on molecular structure, vibrational spectral analysis of 4-hydroxythiobenzamide (HTB) have been reported. The solid phase FTIR (4000-400 cm(-1)) and FT-Raman spectra (3500-50 cm(-1)) were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of HTB in the ground-state have been calculated by the density functional method (B3LYP) with 6-311+G(d,p) and 6-311++G(d,p) as basis sets. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that the value of electron density (ED) in the σ(∗) antibonding orbitals and E((2)) energies confirms the occurrence of ICT (intra-molecular charge transfer) within the molecule. The UV spectrum was measured in ethanol solution. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) correlates with the experimental findings. The calculated molecular electrostatic potential (MESP), HOMO and LUMO energies show that charge transfer occurs within the molecule. Besides, the simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.