The mechanism of tuning the morphology of bio-conjugated ZnO nanoparticles with citrate coated gold nanoparticles for degradation of EBT: DFT and experimental study
The mechanism of tuning the morphology of bio-conjugated ZnO nanoparticles with citrate coated gold nanoparticles for degradation of EBT: DFT and experimental study
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DOI：
10.1016/j.molliq.2019.111706
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发表时间：
2019-12
影响因子：
6
通讯作者：
Satvinder Singh;P. Kumari;S. K. Tripathi;G. Singh;Aman Kaura
中科院分区：
文献类型：
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作者：
Satvinder Singh;P. Kumari;S. K. Tripathi;G. Singh;Aman Kaura
采用密度泛函理论（DFT）模拟研究了柠檬酸盐修饰的金（Au/Cit）吸附在氨基酸（AA）[组氨酸（His）、精氨酸（Arg）和天冬氨酸（Asp）]共轭氧化锌（ZnO）纳米粒子（ZnO/AA）上的电子结构和结构性质.基于第一性原理计算，我们发现Au/Cit和Asp共轭ZnO纳米粒子（ZnO/Asp）之间存在着异常高的相互作用。这种连接方式可以显著改变ZnO/Asp的形貌。另一方面，由于Au/Cit和ZnO/AA（Arg和His）之间的结合相对较少，因此Arg和His缀合的ZnO纳米颗粒（ZnO/Arg和ZnO/His）的形态没有发生相当大的变化。我们的理论建模结论得到了实验结果的支持。实验结果表明，表面包覆Au/Cit的ZnO/AA（ZnO/AA-Au/Cit）纳米复合材料的形貌对提高光催化活性具有重要意义，并可应用于水溶液中铬黑T（EBT）的降解。基于光降解研究和第一性原理计算，发现ZnO/Arg-Au/Cit比ZnO/Asp-Au/Cit和ZnO/His-Au/Cit更适合于降解EBT.
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.