Borophene based quasi planar nanocluster for ethanol, isobutanol, and acetone sensing: A first principle study

In this study, the need for efficient detection of volatile organic compounds (VOCs) in environmental monitoring, industrial safety, is addressed by investigating borophene-based B36 nanoclusters as gas sensors. Density functional theory (DFT) calculations were employed to examine the adsorption behavior of ethanol, isobutanol, and acetone on B₃₆ surfaces, with a focus on vibrational modes, reactivity, and adsorption energies. It was found that acetone exhibits the strongest interaction with pristine B₃₆, indicating its potential for robust sensing applications. To further enhance sensor performance, the effects of doping B₃₆ with nickel (Ni) and iron (Fe) atoms were explored. The electronic structure was significantly modified in Fe@B₃₆, showing strong chemisorption properties, while Ni@B₃₆ showed less impact, serving as a counterexample. Additionally, conductivity, recovery time, and global reactivity parameters were analyzed, providing insights into the sensor's functionality. It is suggested that B₃₆ nanoclusters, particularly Fe-doped systems, offer promising prospects for future gas sensor development and VOC detection.