Theoretical study of adsorption of ethanol and acetone molecules by perfect and defected h-BN nanosheet

• Published in: Superlattices and microstructures 2020-03, Vol.139, p.106403, Article 106403
• Main Authors: Omidirad, Reyhan, Azizi, Khaled
• Format: Article
• Language: English
• Subjects: Acetone; Adsorption; Defected h-BN nanosheet; DFT; Ethanol
• ISSN: 0749-6036; 1096-3677
• DOI: 10.1016/j.spmi.2020.106403

Density functional theory-dispersion corrected (DFT-D3) calculations was used to provide an understanding of interaction strength of various solvents (ethanol, acetone and water) with hexagonal-boron nitride (h-BN) nanosheet. To evaluate the adsorption ability of h-BN nanosheet in considered solvents, the binding characteristics of interacting entities, the charge transfer, the electronic structure, and the specific role of atom in molecule (AIM) analyses were investigated. The accuracy of our implemented method was validated against experimental and theoretical results at the coupled cluster with a full treatment singles and doubles (CCSD(T)) level. It was found that perfect h-BN could not strongly adsorb the selected solvents, energy of adsorption (Eads) of −4 to −8 kcal/mol. Adsorption strength, however, was enhanced significantly upon the introducing defects in the h-BN lattice with Eads of about −20 kcal/mol for ethanol and −12 kcal/mol for water adsorption as the consequence of strong interaction between polar solvents adsorbates and h-BN surface. [Display omitted] •DFT-D3 optimization for interacting acetone/ethanol/H2O with h-BN was performed.•Adsorption on the pristine h-BN is really weak.•Defected sites significantly increase adsorption ability of the h-BN.•A deep insight into the binding nature of interacting entities was obtained.