Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight

Hamza Allal; Youghourta Belhocine; Seyfeddine Rahali; Maamar Damous; Nesrine Ammouchi

doi:10.1007/s00894-020-04388-3

Structural, electronic, and energetic investigations of acrolein adsorption on B₃₆ borophene nanosheet: a dispersion-corrected DFT insight

J Mol Model. 2020 May 9;26(6):128. doi: 10.1007/s00894-020-04388-3.

Authors

Hamza Allal¹, Youghourta Belhocine², Seyfeddine Rahali³, Maamar Damous^{2

4}, Nesrine Ammouchi⁵

Affiliations

¹ Department of Technology, Faculty of Technology, 20 August 1955 University of Skikda, P.O. Box 26, El Hadaik Road, 21000, Skikda, Algeria. hamzaallal.univ@gmail.com.
² Department of Petrochemical and Process Engineering, 20 August 1955 University of Skikda, P.O. Box 26, El Hadaik Road, 21000, Skikda, Algeria.
³ Department of Chemistry, College of Science & Arts at Al-Rass, Qassim University, P.O. 53, Buraydah, Saudi Arabia.
⁴ Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale, CHEMS, Université Constantine 1, 25000, Constantine, Algeria.
⁵ Department of Technology, Faculty of Technology, 20 August 1955 University of Skikda, P.O. Box 26, El Hadaik Road, 21000, Skikda, Algeria.

PMID: 32388759
DOI: 10.1007/s00894-020-04388-3

Abstract

The adsorption of acrolein (AC) onto the surface of B₃₆ borophene nanosheet was studied using dispersion-corrected density functional theory (DFT). The structural and electronic properties were scrutinized by several quantum chemical parameters such as HOMO-LUMO gap, condensed Fukui function, molecular electrostatic potential (ESP), and the density of states (DOS). The non-covalent interactions (NCI) were explored by combined reduced density gradient (RDG-NCI) and energy decomposition analysis (EDA) techniques. It was found that the adsorption of acrolein on both convex and concave surfaces of borophene is mainly governed by van der Waals interactions. Our calculations showed that the adsorption energy is strengthened and favored when multiple acrolein molecules adsorb on the edge sides of borophene through their terminal carbonyl oxygen atom. Furthermore, the calculated HOMO-LUMO energy gaps were significantly reduced upon adsorption affecting, therefore, the electrical conductance of borophene. These results should be useful in designing acrolein sensors.

Keywords: Acrolein; Adsorption; Borophene; DFT; Electronic properties; Sensor.