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首页> 外文期刊>Catalysis science & technology >Ionic liquids-coordinated Au catalysts for acetylene hydrochlorination: DFT approach towards reaction mechanism and adsorption energy
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Ionic liquids-coordinated Au catalysts for acetylene hydrochlorination: DFT approach towards reaction mechanism and adsorption energy

机译：离子liquids-coordinated盟的催化剂对乙炔氢氯化反应:DFT方法反应机理和吸附能量

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摘要

In this study, the addition of various ILs to a Au catalytic system for acetylene hydrochlorination reaction was explored via density functional theory (DFT) calculations. The most common IL cations including imidazolium IL cations, quaternary ammonium IL cations and quaternary phosphonium IL cations were selected and compared. The reaction pathways were explored and the corresponding activation energies were obtained. Furthermore, adsorption energies of each reactant and product were also calculated, which was crucial for predicting the performance of the catalysts. It was found that IL addition can significantly change the energy profiles in the reaction pathways and the adsorption energies of each reactant and product, indicating the capacity of ILs for tuning the catalytic properties of Au catalysts in this reaction. Experimental activation energies were also obtained and the data were compared with DFT results. The consistency of computational and experimental results provides valuable instructions for the design and preparation of high performance non-mercury catalysts for acetylene hydrochlorination.
机译：在这项研究中,添加各种ILs盟催化乙炔氢氯化反应的系统反应是通过密度泛函了理论(DFT)计算。阳离子包括imidazolium阳离子,季铵阳离子和第四纪磷IL阳离子被选中比较。相应的激活能量获得的。每个反应物和产品也计算,这是预测的关键性能的催化剂。可以显著改变能源配置文件吸附的反应途径和能量每个反应物和产物的指示图书馆的调优的催化能力非盟在这个反应催化剂的性质。实验活化能也获得和DFT数据比较结果。实验结果提供了有价值的指令的设计和制备高性能non-mercury催化剂乙炔氢氯化反应。

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