离子液体在金属NPs稳定/不稳定中的作用

Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry Pub Date : 2016-05-27 DOI:10.1080/15533174.2015.1137590

P. Singh, K. Kumari, R. Chandra, G. K. Mehrotra

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引用次数: 0

摘要

摘要研究了金属NPs与不同数量il的相互作用。基本上，计算了不同金属NP与不同数量的四氮唑基离子液体相互作用的不同能量。其中，计算了以moldoc和rerank分数表示的能量。金属NPs如何与不同比例的离子液体相互作用?在摩尔分数和重秩分数情况下，离子液体相互作用能随离子液体数量的增加而增加。唯一的例外是，当两个离子液体分子与金属NPs相互作用时，表现出最大的稳定性。就金属NPs-IL相互作用能而言，它再次遵循相同的趋势，在两个离子液体的情况下，它增加，但再次减少。空间相互作用能也遵循同样的趋势。这个能量是成对能量。此外，稳定性的决定因素是总能量，总能量随IL数量的增加而增加，因此，当金属NPs相互作用较小时，总能量随IL数量的增加而增加。

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Role of Ionic liquid in Stabilization/ destabilization of metal NPs

AbstractInteraction of metal NPs with different number of ILs was studied. Basically, different energies for the interaction of various metal NP with the different number of tetrazole based ionic liquid were calculated. Herein, energies in terms of moldoc and rerank score have been calculated. How metal NPs interacts with ionic liquid in different ratio? Ionic liquid interaction energy increases on increasing the number of ionic liquids both in case of moldoc score and rerank score. Only exception has been seen when two molecules of ionic liquids interact with metal NPs showed the maximum stability. As far as metal NPs-IL interaction energy is concerned it again follows the same trend, it increases but again decreases in case of two ionic liquids. Steric interaction energy is also following the same trend. This energy is pairwise energy. Further, the deciding factor for the stability is the total energy and it increases with increase in number of IL and therefore, when the interaction of metal NPs was car...

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来源期刊

Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry 工程技术-纳米科技

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审稿时长

5 months