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.