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A facile synthesis methodology for preparation of Ag–Ni-reduced graphene oxide: a magnetically separable versatile nanocatalyst for multiple organic reactions and density functional study of its electronic structures

机译:一种制备Ag-Ni还原的氧化石墨烯的简便合成方法:一种可磁分离的多功能纳米催化剂,用于多种有机反应及其电子结构的密度泛函研究

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Here, we report a simple ‘ in situ ’ co-precipitation reduction synthesis method for the preparation of nanocatalysts composed of Ag, Ni nanoparticles, and reduced graphene oxide (RGO). First-principles calculations based on Density Functional Theory (DFT) were performed to obtain the electronic structures and properties of Ag–Ni-graphene superlattice and to understand the interfacial interactions which exist at the interface between Ag, Ni, and graphene. The catalytic performance of the synthesized catalysts (Ag _( x ) Ni _((1? x )) ) _( y ) RGO _((100? y )) were evaluated for four reactions (i) reduction of 4-nitrophenol (4-NP) in the presence of excess NaBH _(4) in aqueous medium, (ii) A3 coupling reaction for the synthesis of propargylamines, (iii) epoxidation of styrene, and (iv) ‘Click reaction’ for the synthesis of 1,2,3-triazole derivatives. For all of these reactions the catalyst composed of Ag, Ni, and RGO, exhibited significantly higher catalytic activity than that of pure Ag, Ni, and RGO. Moreover, an easy magnetic recovery of this catalyst from the reaction mixture after completion of the catalytic reactions and the good reusability of the recovered catalyst is also reported here. To the best of our knowledge, this is the first time the demonstration of the versatile catalytic activity of (Ag _( x ) Ni _((1? x )) ) _( y ) RGO _((100? y )) towards multiple reactions, and the DFT study of its electronic structure have been reported.
机译:在这里,我们报告了一种简单的“原位”共沉淀还原合成方法,用于制备由Ag,Ni纳米粒子和还原氧化石墨烯(RGO)组成的纳米催化剂。进行了基于密度泛函理论(DFT)的第一性原理计算,以获得Ag-Ni-石墨烯超晶格的电子结构和性质,并了解了Ag,Ni和石墨烯之间的界面处存在的界面相互作用。评价了合成催化剂(Ag _(x)Ni _((1?x)))_(y)RGO _((100?y))的四个反应(i)还原4-硝基苯酚( 4-NP),在水性介质中存在过量NaBH_(4)的情况下,(ii)A3偶联反应用于炔丙基胺的合成,(iii)苯乙烯的环氧化,以及(iv)“点击反应”用于1的合成,2,3-三唑衍生物。对于所有这些反应,由银,镍和RGO组成的催化剂表现出比纯银,镍和RGO明显更高的催化活性。此外,在此还报道了在催化反应完成之后从反应混合物中容易地磁性回收该催化剂,并且回收的催化剂具有良好的可重复使用性。据我们所知,这是第一次证明(Ag _(x)Ni _((1?x))_(y)RGO _((100?y))对已经报道了多种反应,并且已经对其电子结构进行了DFT研究。

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