A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters

Palash Dhali; Adita Afrin Oishi; Antu Das; Md Rakib Hossain; Farid Ahmed; Debashis Roy; Md Mehade Hasan

doi:10.1016/j.heliyon.2023.e19407

A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters

Heliyon. 2023 Aug 25;9(9):e19407. doi: 10.1016/j.heliyon.2023.e19407. eCollection 2023 Sep.

Authors

Palash Dhali¹, Adita Afrin Oishi¹, Antu Das¹, Md Rakib Hossain², Farid Ahmed³, Debashis Roy¹, Md Mehade Hasan¹

Affiliations

¹ Department of Physics, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.
² Department of Physics, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh.
³ Department of Physics, Jahangirnagar University, Savar, Dhaka, 1342, Bangladesh.

Abstract

In this industrial era, the use of low-dimensional nanomaterials as gas sensors for environmental monitoring has received enormous interest. To develop an effective sensing method for ethylene oxide (EO), DFT computations are conducted using method ωB97X-D and B3LYP with 6-31G(d,p) basis set to evaluate the adsorption behavior of ethylene oxide gas on the surfaces of pristine, as well as Scandium and Titanium decorated B₁₂N₁₂, Al₁₂N_12, and Al₁₂P₁₂ nanocages. Several properties like structural, physical, and electronic are studied methodically to better understand the sensing behavior. Scandium-decorated aluminum phosphate and boron nitride nanocages were shown to perform better in terms of adsorption properties. The short recovery time observed in this study is beneficial for the repetitive use of the gas sensor. The Natural Bond Orbital and molecular electrostatic potential analysis demonstrated a substantial quantity of charge transfer from adsorbate to adsorbents. The bandgap alternation after adsorption shows an influence of adsorption on electronic properties. The interactions of adsorbate and adsorbents are further studied using the ultraviolet-visible predicted spectrum, and quantum theory of atoms in molecules all of which yielded promising findings.

Keywords: DFT; Ethylene oxide; Fullerene-like nanocluster; Gas sensor; Metal decoration.