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This study presents Density Functional Theory (DFT) investigation into the hydrogen storage capabilities of B6N6 nanoring. Utilizing the ωB97XD functional and def2TZVP basis set, this research explores the geometric, energetic, and electronic properties of the B6N6 nanoring, highlighting its potential as an efficient material for hydrogen storage. In‐depth analyses of the HOMO‐LUMO electronic density, Natural Bond Orbital (NBO) charge, Non‐Covalent Interactions (NCI), and Density of States (DOS) are conducted to understand the electronic structure changes during hydrogen adsorption. Furthermore, the desorption temperatures of hydrogen from the B6N6 nanoring, as calculated through the Van't Hoff equation, fall within a range considerably higher than the critical point of hydrogen. This finding indicates the practical feasibility of the B6N6 nanoring in hydrogen storage applications. Notably, the hydrogen storage capacity, measured in terms of gravimetric density, shows a significant increase with the addition of hydrogen molecules, reaching a maximum of 9.77% for 8H2 adsorbed on B6N6. Overall, this study underscores the B6N6 nanoring as a promising candidate for addressing the current challenges in hydrogen storage, particularly in terms of capacity, stability, and operational temperature. [ABSTRACT FROM AUTHOR]

In the present work, a nanocomposite of boron nitride (BN) and silver nanoparticles (Ag) enwrapped by polypyrrole (PPy) has been synthesized for first time via in situ chemical oxidative polymerization of pyrrole using ferric chloride. The structures of synthesized FeCl 3 doped PPy, BN/Ag and PPy/Ag@BN nanocomposites were confirmed by fourier transform infrared spectroscopy, x-ray diffraction, thermogravimetric analysis, field emission scanning electron microscopy and transmittance electron microscopy technique. Our investigations showed that the electrical response of PPy/Ag@BN nanocomposite which contains a conductor (Ag), an insulator (BN) and a semiconductor (PPy), was greater than that of polypyrrole. The electrochemical supercapacitive performance shows that FeCl 3 doped PPy has higher capacitance than PPy/Ag@BN which might be due to higher conductivity of PPy as PPy/Ag@BN shows poor conductivity due to the insulating nature of BN. The newly synthesized nanocomposite showed rapid CO 2 sensing and significantly improved DC electrical conductivity. [ABSTRACT FROM AUTHOR]

ABSTRACT In this study, we report first time the electrical properties and photocatalytic activity of HCl doped polyaniline (Pani) and Pani/boron nitride (Pani/BN) nanocomposite prepared by in situ polymerization of aniline using potassium persulfate (K2S2O8) in the presence of hexagonal boron nitride (h-BN). The prepared Pani and Pani/BN nanocomposite were characterized by Fourier transform infrared, X-ray diffraction, Thermogravimetric analysis, Scanning electron microscope, and Transmission electron microscope. The stability of the Pani/BN nanocomposite in comparison of Pani in terms of the DC electrical conductivity retention was investigated under isothermal and cyclic aging conditions. The Pani/BN nanocomposite in terms of DC electrical conductivity was observed to be comparatively more thermally stable than Pani. The degradation of Methylene blue (MB) and Rhodamine B (RhB) under UV-light irradiation were 50 and 56.4%, respectively, over Pani and 65.7 and 71.6%, respectively, over Pani/BN. The results indicated that the extent of degradation of MB and RhB was greater over nanocomposite material than Pani, which may result due to high electron-hole pairs charge separation under UV light. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016, 133, 43989. [ABSTRACT FROM AUTHOR]