In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory. Borophene is an excellent two-dimensional (2D) anode material that offers high charging capacity and a low energy barrier, but it suffers from stability issues when it is used in its free-standing form. The findings of this work indicate that the thermal and mechanical stabilities of the borophene epilayer are notably increased by preparing its interface with a boron nitride substrate. The electronic properties of the lithiated and delithiated interface exhibited metallic behavior, whereas the mechanical stiffness of the interface increased three times when compared with that of the pristine borophene. The thermal stability was calculated by molecular dynamics and indicated a six times increase in its value for the interface. The interface exhibited a specific charging capacity of 1698 mA h g⁻¹, which is higher than that of bare borophene and several other 2D materials. Furthermore, nudged elastic band (NEB) calculations indicated a low energy barrier to diffusion of Li in the interface. These advantages of the B/BN interface make it an excellent choice as an anode material for LIBs.

Gas sensing technology has a broad impact on society, ranging from environmental and industrial safety to healthcare and everyday applications, contributing to a safer, healthier, and more sustainable world. We studied pure and Fe-decorated hexagonal boron nitride (h-BN) gas sensor for monitoring of carbon-based gases using density functional theory (DFT). The calculations utilized the Generalized Gradient Approximation with the Perdew–Burke–Ernzerhof (GGA-PBE) exchange-correlation functional. The novelty of our study lies in the investigation of the adsorption of harmful gases such as carbonyl sulfide, carbinol, carbimide, and carbonyl fluoride on both pure and Fe-decorated h-BN. The deviation in structural, electronic, and adsorption properties of h-BN due to Fe decoration has been studied along with the sensing ability to design said material towards carbon monoxide (CO), carbon dioxide (CO₂), carbonyl sulfide (COS), carbinol, (CH₄O), carbimide (CH₂N₂), and carbonyl fluoride (CF₂O) gases. Gases such as CO, COS, CH₂N₂, and CF₂O exhibited chemisorption, while CO₂, and CH₄O exhibited physisorption behavior. The introduction of Fe altered the semiconductor properties of h-BN and rendered it metallic. Enhanced electronic properties were observed due to a robust hybridization occurring between the d-orbitals of Fe-decorated BN and the gas molecules. The extended recovery periods observed for gases, aside from CO₂, indicate their adhesive interactions with Fe-decorated h-BN. The reduction in desorption duration as temperature rises allows Fe-decorated h-BN to function as a reversible gas sensor. This research opens up a novel pathway for the synthesis and advancement of cost-effective, environmentally friendly double-atom catalysts with high sensitivity for capturing and detecting molecules such as CO, COS, CH₂N₂, CO₂, CH₄O, and CF₂O.

It is keen wish of scientists to develop anode materials having low volume expansion and large capacity with high mobility. Therefore, lithium (Li) has been intercalated in bilayer buckled borophene to improved the adsorption energy, theoretical capacity, open circuit voltage (OCV), diffusion barrier, and structural stability. Here, we investigated the bilayer b-borophene as anode material for Li-ion batteries using first principle calculations. The intercalation of Li preserved the metallic nature of borophene and no volume expansion was found for a fully lithiated structure. This theoretical capacity of 1859 mAh/g, diffusion barrier 80 eV, and OCV 0.08 V indicate that intercalation improves said parameters compared to commercially used Graphene and prove it as a potential candidate for anode material in Li-ion batteries.