A computational investigation on the adsorption behavior of bromoacetone on B 36 borophene nanosheet

Abstract 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 (CDD), and density of states (DOS), the interaction between B36 and the BCT molecule is examined via dispersion-corrected density functional theory (DFT). Employing the reduced density gradient (RDG-NCI) 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 dynamics (AIMD) simulations confirm the thermal stability of the BCT@B36 concave and convex complexes at both 300 K and 400 K.