Abstract
In this study, the adsorption behavior of pristine, Si-, Ga- and Al-doped boron nitride nanoflakes (BNNFs) is investigated toward ethionamide (EA) using density functional theory (DFT) calculations. Total energies, geometry optimizations were obtained and density of state (DOS) analysis was performed at B3LYP level of theory with the 6-31G* basis set. The adsorption energy (Ead) between EA and the pristine, Si-, Ga- and Al-doped BN nanoflake is changed in the following order: Ga-Complex-N(ring) > Si-Complex-S > Al-Complex-S. The Ead of the EA/BNNF complex is −3.56 kcal/mol, which is low and shows that the adsorption is physical. The % ΔEg = −43.42% for EA/Al-BNNF indicates the high sensitivity of the Al-doped BN nanoflake to the adsorption of EA. The Ead of −28.10 kcal/mol is suitable and we can predict that the Al-doped BN nanoflake can be a good device for sensing EA.
GRAPHICAL ABSTRACT
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Disclosure statement
No potential conflict of interest was reported by the author(s).