Effects of Ionic Liquids on the Thermodynamics of Hydrogen Activation by Frustrated Lewis Pairs: A Density Functional Theory Study**
文献类型：期刊论文
| 作者 | Liu, Xiaoqing1; Li, Xue1; Yao, Xiaoqian2; Zhao, Weizhen2; Liu, Lei2 |
| 刊名 | ChemPhysChem
 |
| 出版日期 | 2021-05-17 |
| 卷号 | 22期号:10页码:968-974 |
| 关键词 | Density functional theory - Chemical activation - Solvents - Electronic structure - Hydrogen - Hydrogen bonds - Gibbs free energy - Density of liquids - Molecular structure |
| ISSN号 | 14394235 |
| DOI | 10.1002/cphc.202100093 |
| 英文摘要 | Nowadays, hydrogen activation by frustrated Lewis pairs (FLPs) and their applications are one of the emerging research topics in the field of catalysis. Previous studies have shown that the thermodynamics of this reaction is determined by electronic structures of FLPs and solvents. Herein, we investigated systems consisting of typical FLPs and ionic liquids (ILs), which are well known by their large number of types and excellent solvent effects. The density functional theory (DFT) calculations were performed to study the thermodynamics for H2 activation by both inter- and intra-molecular FLPs, as well as the individual components. The results show that the computed overall Gibbs free energies in ILs are more negative than that computed in toluene. Through the thermodynamics partitioning, we find that ILs favor the H鈭扝 cleavage elemental step over the elemental steps of proton attachment, hydride attachment and zwitterionic stabilization. Moreover, the results show that these effects are strongly dependent on the type of FLPs, where intra-molecular FLPs are more affected compared to the inter-molecular FLPs. 漏 2021 Wiley-VCH GmbH |
| 学科主题 | Ionic Liquids |
| 项目编号 | This work was financially supported by the National Natural Science Foundation of China (21978294, 21808224, 51901209, 21776281). |
| 出版者 | John Wiley and Sons Inc |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/60283]  |
| 作者单位 | 1.School of Environment and Safety Engineering, North University of China, Taiyuan; 030051, China 2.Beijing Key Laboratory of Ionic Liquids Clean Process, Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100049, China |
| 推荐引用方式 GB/T 7714 | Liu, Xiaoqing,Li, Xue,Yao, Xiaoqian,et al. Effects of Ionic Liquids on the Thermodynamics of Hydrogen Activation by Frustrated Lewis Pairs: A Density Functional Theory Study**[J]. ChemPhysChem,2021,22(10):968-974. |
| APA | Liu, Xiaoqing,Li, Xue,Yao, Xiaoqian,Zhao, Weizhen,&Liu, Lei.(2021).Effects of Ionic Liquids on the Thermodynamics of Hydrogen Activation by Frustrated Lewis Pairs: A Density Functional Theory Study**.ChemPhysChem,22(10),968-974. |
| MLA | Liu, Xiaoqing,et al."Effects of Ionic Liquids on the Thermodynamics of Hydrogen Activation by Frustrated Lewis Pairs: A Density Functional Theory Study**".ChemPhysChem 22.10(2021):968-974. |
入库方式： OAI收割
来源：过程工程研究所
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