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.

Magnesium carbide (MgC ₂ ) is the latest two-dimensional monolayer material with semiconductor properties containing 0.25 eV band gap.

In physics, harmonic motion is among the most representative types of motion. A simple harmonic oscillator is often the source of any vibration with a restoring force proportional to Hooke’s law. Every minimum potential has a solution in the form of the harmonic oscillator potential. Little oscillations at the minimum are characteristic of almost all natural potentials and of many quanta mechanical systems. Harmonic motion is an essential building block for these more complex uses. The Schrödinger equation is a defining feature of the harmonic oscillator. Here, we demonstrate that the time-frequency plane is a useful tool for analyzing their dynamics. We numerically integrate several examples involving different input forces and demonstrate that the oscillations are clearly displayed and easily interpretable in the time-frequency plane.