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• W2972219122 endingPage "111706" @default.
• W2972219122 startingPage "111706" @default.
• W2972219122 abstract "The electronic structure and the structural properties of the citrate capped gold (Au/Cit) adsorbed on the amino acids (AA) [Histidine (His), Arginine (Arg) and Aspartic acid (Asp)] conjugated Zinc Oxide (ZnO) nanoparticles (NPs), ZnO/AA are studied using the Density Functional Theory (DFT) simulations. On the basis of first principles calculation, we find that there is an exceptional high interaction between Au/Cit and Asp conjugated ZnO NPs (ZnO/Asp). This attaching mode can substantially change the morphology of the ZnO/Asp. On the other hand, the morphology of the Arg and His conjugated ZnO NPs (ZnO/Arg & ZnO/His) do not undergo considerable change because of the comparatively less binding between Au/Cit and ZnO/AA (Arg and His). Our conclusions of theoretical modelling are supported by the experimental results. The experimental work highlights the importance of the morphology of ZnO/AA, coated with Au/Cit (ZnO/AA-Au/Cit) nanocomposites in increasing the photocatalytic activity, opening applications for the degradation of Eriochrome Black T (EBT) in aqueous solution. Based on photodegradation studies and first principles calculations, it is observed that ZnO/Arg-Au/Cit is more effective photocatalyst for the degradation of EBT in aqueous solution as compared to ZnO/Asp-Au/Cit and ZnO/His-Au/Cit." @default.
• W2972219122 created "2019-09-12" @default.
• W2972219122 creator A5023672887 @default.
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• W2972219122 date "2019-12-01" @default.
• W2972219122 modified "2023-09-24" @default.
• W2972219122 title "The mechanism of tuning the morphology of bio-conjugated ZnO nanoparticles with citrate coated gold nanoparticles for degradation of EBT: DFT and experimental study" @default.
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• W2972219122 doi "https://doi.org/10.1016/j.molliq.2019.111706" @default.
• W2972219122 hasPublicationYear "2019" @default.
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