All-Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds
文献类型：期刊论文
| 作者 | Zhu, Haiyan1,2; Cao, Tingting1; Zhang, Qiyan1; Liang, Ximin1; Suo, Bingbing1; Zou, Wenli1; Han, Huixian1; Huang, Yixuan1; Li, Jianfu3 |
| 刊名 | CHEMISTRYSELECT
 |
| 出版日期 | 2017-07-31 |
| 卷号 | 2页码:6206-6211 |
| 关键词 | All-metal compound Aromaticity Density functional theory Hydrogen multicenter bond Hydrogen storage |
| ISSN号 | 2365-6549 |
| DOI | 10.1002/slct.201701127 |
| 英文摘要 | According to the first-principle calculations, the aromatic Al-4(2-) unit can sandwich the two transition metal (TM) atoms forming a stable all-metal binuclear compound [Al4TM2Al4]q- (q=-2,0,2; TM=Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta). The stability analysis shows that these all-metal binuclear compounds Al4TM2Al4 exist as stable complexes forming aluminum rings which can maintain their two-fold aromaticity of the molecule, which is either the sigma or the pi aromaticity. Moreover the interaction between Al4Sc2Al4 and hydrogen atom has been also studied using density functional theory (DFT). It has been found that one Al4Sc2Al4 molecule can adsorb 12 hydrogen atoms, whose hydrogen storage mass density is 3.77wt%. Furthermore, the average binding energy which is in the range between 0.2-0.7eV/H-2, can be either adsorbed or desorbed reversibly under near standard conditions. We have also found that a multicenter bond is formed between the H atoms and the Al or Sc atoms during the process of hydrogen adsorption, which is characterized by specific vibration frequency. Therefore, in order to store hydrogen reversibly and effectively, we can select the specific mode in the infrared band which is able to induce the hydrogen desorption from that which is adsorbed by Al8Sc2. |
| WOS关键词 | STORAGE MATERIALS ; AL-4(2-) ; DIMETALLOCENES ; MOLECULES ; CLUSTERS ; RING ; TI |
| 资助项目 | National Natural Science Foundation of China[11204239] ; National Natural Science Foundation of China[51572219] ; Natural Science Foundation of Shanxi Province of China[2015JM1018] ; Northwest University of China[YJG15007] ; Northwest University ; National Grand Fundamental Research 973 Program of China[2012CB921404] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000407471900003 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 资助机构 | National Natural Science Foundation of China ; Natural Science Foundation of Shanxi Province of China ; Northwest University of China ; Northwest University ; National Grand Fundamental Research 973 Program of China |
| 源URL | [http://119.78.100.186/handle/113462/45491]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhu, Haiyan |
| 作者单位 | 1.Northwest Univ, Inst Modern Phys, Shaanxi Key Lab Theoret Phys Frontiers, Xian 710069, Shaanxi, Peoples R China 2.Xi An Jiao Tong Univ, Sch Life Sci & Technol, Key Lab Biomed Informat Engn, Minist Educ, Xian 710049, Shaanxi, Peoples R China 3.Linyi Univ, Inst Condensed Matter Phys, Linyi 276005, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Haiyan,Cao, Tingting,Zhang, Qiyan,et al. All-Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds[J]. CHEMISTRYSELECT,2017,2:6206-6211. |
| APA | Zhu, Haiyan.,Cao, Tingting.,Zhang, Qiyan.,Liang, Ximin.,Suo, Bingbing.,...&Li, Jianfu.(2017).All-Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds.CHEMISTRYSELECT,2,6206-6211. |
| MLA | Zhu, Haiyan,et al."All-Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds".CHEMISTRYSELECT 2(2017):6206-6211. |
入库方式： OAI收割
来源：近代物理研究所
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