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

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Article in Heliyon, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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7 authors.

Palash DhaliDepartment of Physics, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.

Adita Afrin OishiDepartment of Physics, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.

Antu DasDepartment of Physics, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.

Md Rakib HossainDepartment of Physics, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh.

Farid AhmedDepartment of Physics, Jahangirnagar University, Savar, Dhaka, 1342, Bangladesh.

Debashis RoyDepartment of Physics, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.

Md Mehade HasanDepartment of Physics, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.

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No grant is acknowledged in the PubMed record.

6 · The paper itself

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 B

Indexed as

DFTEthylene oxideFullerene-like nanoclusterGas sensorMetal decoration

Identifiers

PMID37809619

DOI10.1016/j.heliyon.2023.e19407

PMCPMC10558507

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