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- W4308453709 endingPage "113935" @default.
- W4308453709 startingPage "113935" @default.
- W4308453709 abstract "In recent years, the removal of various organic solvents from different mediums, particularly through nano-structured materials, has an important place in various industries, for example in producing novel versatile nano-adsorbents. Within this work, dispersion-corrected DFT is employed for investigating how the acetone (ACT) molecule is adsorbed on the o-B2N2 monolayer (o-B2N2ML) because computational methods have been considered as powerful tools to explore molecular systems at the atomic level and to explore the nature of interactions. Here, by investigating charge transports, density of states, electronic/energy properties, and orbitals, the experimental observations are inspected at the molecular level. A relationship is established between the sensor response (R) and its Eg (the energy gap between the HOMO and the LUMO). ACT interacts strongly with the o-B2N2ML with the energy of adsorption of −17.82 kcal/mol. The adsorption of ACT on o-B2N2ML is a strong physical adsorption. After ACT is adsorbed, there is an increase in the conductivity of these systems, which makes the application of o-B2N2ML as an electrical gas sensor possible. The sensor recovery time is 428 s, which is similar to the experimental value." @default.
- W4308453709 created "2022-11-12" @default.
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- W4308453709 date "2022-12-01" @default.
- W4308453709 modified "2023-09-25" @default.
- W4308453709 title "Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation" @default.
- W4308453709 cites W1964739399 @default.
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- W4308453709 cites W1974135645 @default.
- W4308453709 cites W1979046808 @default.
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- W4308453709 cites W1990505695 @default.
- W4308453709 cites W1993627348 @default.
- W4308453709 cites W1995656562 @default.
- W4308453709 cites W2000144002 @default.
- W4308453709 cites W2002754451 @default.
- W4308453709 cites W2008130571 @default.
- W4308453709 cites W2008141475 @default.
- W4308453709 cites W2014503901 @default.
- W4308453709 cites W2019818132 @default.
- W4308453709 cites W2020165522 @default.
- W4308453709 cites W2022950330 @default.
- W4308453709 cites W2025002491 @default.
- W4308453709 cites W2037658908 @default.
- W4308453709 cites W2041051433 @default.
- W4308453709 cites W2043596117 @default.
- W4308453709 cites W2069558724 @default.
- W4308453709 cites W2076475450 @default.
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- W4308453709 cites W2088321686 @default.
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- W4308453709 cites W2604678822 @default.
- W4308453709 cites W2616686898 @default.
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- W4308453709 cites W2794329847 @default.
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- W4308453709 cites W3084129393 @default.
- W4308453709 cites W3128953417 @default.
- W4308453709 cites W3150034196 @default.
- W4308453709 cites W3164980321 @default.
- W4308453709 cites W3167162600 @default.
- W4308453709 cites W3179126475 @default.
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- W4308453709 cites W3214952236 @default.
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- W4308453709 doi "https://doi.org/10.1016/j.comptc.2022.113935" @default.
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