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• W2605889835 abstract "ABSTRACTDensity function theory is used to study the H2S adsorption on the surface of pristine, Al-, P- and Al&P- doped (4, 4) armchair and (8, 0) zigzag BNNTs. All considered different models for H2S adsorption on the exterior and interior surface of nanotube are optimized by using B3LYP/6-31G (d, P) level of theory. The adsorption energy values (Eads) of the B-I, B-II,C-I, D-I, D-II, F-I, F-II and H-II models are negative, while the Eads values for the A-III, B-III, C-III, D-III, E-III, F-III, G-III and H-III models are positive. On the other hand, Al, P and Al&P doped in all models increase significantly the adsorption energy of H2S on the surface of BNNTs, and so the selectivity of nanotube for adsorbing and making a sensor of H2S increase significantly from original state. The positive values of the charge transfer parameters (ΔN) and more values of the electronic chemical potentials of H2S gas for all studied models demonstrate that H2S gas in this system has a donor electron effect on the nanotube...." @default.
• W2605889835 created "2017-04-28" @default.
• W2605889835 creator A5046600515 @default.
• W2605889835 creator A5063528530 @default.
• W2605889835 date "2017-04-12" @default.
• W2605889835 modified "2023-09-24" @default.
• W2605889835 title "A computational study of adsorption H₂S gas on the surface of the pristine, Al&P-doped armchair and zigzag BNNTs" @default.
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• W2605889835 doi "https://doi.org/10.1080/17415993.2017.1313255" @default.
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