ArticleJournal of molecular modeling2024
Diethylbenzene and ethyltoluene adsorption studies on novel beta antimonide phosphorus nanosheets-a first-principle study.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- β-antimonide phosphorus nanosheets as a sensing medium for quinone molecules-a first-principles study.Journal of molecular modeling · 2026Article
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Abstract
contextIn the present work, we examined the sensing behavior of monolayer beta antimonide phosphorus (β-SbP) sheets towards toxic volatile organic compounds (VOCs) namely, 1,2-diethylbenzene and 2-ethyltoluene using density functional theory (DFT) method. At first, using cohesive energy structural stability of the monolayer β-SbP is confirmed. The calculated energy band gap value of monolayer β-SbP is 2.168 eV, which is a semiconductor. Furthermore, the adsorption properties of 1,2-diethylbenzene and 2-ethyltoluene on β-SbP are studied through key factors, such as adsorption energy, Mulliken charge transfer, and relative band gap variation. The adsorption energy clearly shows (- 0.335 to - 0.903 eV) that both 1,2-diethylbenzene and 2-ethyltoluene are physisorbed on β-SbP monolayer. Besides, Mulliken charge transfer falls in the range of - 0.465 to 0.933 e; this information clearly shows that the β-SbP monolayer is a potential candidate for sensing 1,2-diethylbenzene and 2-ethyltoluene molecules.
methodsThe structural firmness including electronic and adsorption properties of 1,2-diethylbenzene and 2-ethyltoluene on β-SbP monolayer are investigated with the support of the DFT method. Particularly, the hybrid generalized gradient approximation (hybrid GGA) along with Beck's three-parameter + Lee-Yang-Parr (B3LYP) exchange-correlation functional is utilized for relaxing the β-SbP monolayer. In the present work, all calculations are performed using the Quantum Atomistic Tool Kit (ATK) simulation package. In the present work, we utilized β-SbP monolayer as a chief sensing element to detect 1,2-diethylbenzene and 2-ethyltoluene to safeguard humans from toxic environments.
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