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

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 re

SUBMITTER: Dhali P 

PROVIDER: S-EPMC10558507 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature