Ethyl benzene detection by BN nanotube: DFT studies
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چکیده
منابع مشابه
Hydroquinone detection by BN nanotube: DFT studies
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of hydroquinone on the pristine nanotube is a bout -7.77kcal/mol. But when nanotubes have been doped with Si and Al atomes, the adsorption energy of hy...
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Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward C2H5OH molecules by using density functional theory (DFT) calculations . It was founding that the adsorption energy(Ead) of ethanol on the pristine nanotubes is about -51.5 kJ / mol, but when the nanotube has been doped with Si and Al atoms , the adsorption and recovery time ch...
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ژورنال
عنوان ژورنال: Journal of Saudi Chemical Society
سال: 2017
ISSN: 1319-6103
DOI: 10.1016/j.jscs.2013.09.008