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 B surfaces, with a focus on vibrational modes, reactivity, and adsorption energies. It was found that acetone exhibits the strongest interaction with pristine B, indicating its potential for robust sensing applications. To further enhance sensor performance, the effects of doping B with nickel (Ni) and iron (Fe) atoms were explored. The electronic structure was significantly modified in Fe@B, showing strong chemisorption properties, while Ni@B 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 B nanoclusters, particularly Fe-doped systems, offer promising prospects for future gas sensor development and VOC detection.