A computational investigation on the adsorption behavior of bromoacetone on B₃₆ borophene nanosheets

Density functional theory (DFT) methods are employed to investigate the capability of B₃₆ borophene nanosheets as sensors for detecting the bromoacetone (BCT) molecule. An evaluation of the structural and electronic properties of both BCT and B₃₆ borophene is conducted. Subsequently, through computed metrics such as adsorption energy, charge density difference, and density of states, the interaction between B₃₆ and the BCT molecule is examined via dispersion-corrected density functional theory (DFT). Employing the reduced density gradient approach for the analysis of non-covalent interactions, we further explored the nature of these interactions. The obtained results illustrate that B₃₆ borophene nanosheets serve as effective sensors for the BCT molecule, showcasing their ability to adsorb up to five BCT molecules through an exothermic process. BCT molecules chemiadsorb onto B₃₆ borophene by forming B‒O covalent bonds, engaging the oxygen atom of the carbonyl group in BCT with the edge boron atoms of B₃₆ borophene. Additionally, BCT molecules physio-adsorb on both the concave and convex sides of B₃₆ borophene, facilitated by van der Waals interactions. Ab-initio molecular dynamic simulations confirm the thermal stability of the BCT@B₃₆ concave and convex complexes at both 300 K and 400 K.