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

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 eval...

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Detalles Bibliográficos
Autores principales: Dhali, Palash, Oishi, Adita Afrin, Das, Antu, Hossain, Md Rakib, Ahmed, Farid, Roy, Debashis, Hasan, Md Mehade
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10558507/
https://www.ncbi.nlm.nih.gov/pubmed/37809619
http://dx.doi.org/10.1016/j.heliyon.2023.e19407

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10558507/
https://www.ncbi.nlm.nih.gov/pubmed/37809619
http://dx.doi.org/10.1016/j.heliyon.2023.e19407

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