Mechanistic Insights and Computational Design of Transition-Metal Catalysts for Hydrogenation and Dehydrogenation Reactions
文献类型：期刊论文
| 作者 | Chen, Xiangyang1,2; Yang, Xinzheng1 |
| 刊名 | CHEMICAL RECORD
 |
| 出版日期 | 2016-10-01 |
| 卷号 | 16期号:5页码:2364-2378 |
| 关键词 | catalyst design dehydrogenation density functional calculations hydrogenation reaction mechanisms |
| 英文摘要 | Catalytic hydrogenation and dehydrogenation reactions are fundamentally important in chemical synthesis and industrial processes, as well as potential applications in the storage and conversion of renewable energy. Modern computational quantum chemistry has already become a powerful tool in understanding the structures and properties of compounds and elucidating mechanistic insights of chemical reactions, and therefore, holds great promise in the design of new catalysts. Herein, we review our computational studies on the catalytic hydrogenation of carbon dioxide and small organic carbonyl compounds, and on the dehydrogenation of amine-borane and alcohols with an emphasis on elucidating reaction mechanisms and predicting new catalytic reactions, and in return provide some general ideas for the design of high-efficiency, low-cost transition-metal complexes for hydrogenation and dehydrogenation reactions. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/35166]  |
| 专题 | 化学研究所_分子动态与稳态结构实验室 |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Xiangyang,Yang, Xinzheng. Mechanistic Insights and Computational Design of Transition-Metal Catalysts for Hydrogenation and Dehydrogenation Reactions[J]. CHEMICAL RECORD,2016,16(5):2364-2378. |
| APA | Chen, Xiangyang,&Yang, Xinzheng.(2016).Mechanistic Insights and Computational Design of Transition-Metal Catalysts for Hydrogenation and Dehydrogenation Reactions.CHEMICAL RECORD,16(5),2364-2378. |
| MLA | Chen, Xiangyang,et al."Mechanistic Insights and Computational Design of Transition-Metal Catalysts for Hydrogenation and Dehydrogenation Reactions".CHEMICAL RECORD 16.5(2016):2364-2378. |
入库方式： OAI收割
来源：化学研究所
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