All-Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds

doi:10.1002/slct.201701127

	All-Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds
	Zhu, Haiyan 1,2; Cao, Tingting 1; Zhang, Qiyan 1; Liang, Ximin 1; Suo, Bingbing 1; Zou, Wenli 1; Han, Huixian 1; Huang, Yixuan 1; Li, Jianfu 3
刊名	CHEMISTRYSELECT
	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.
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关键词	STORAGE MATERIALS ; AL-4(2-) ; DIMETALLOCENES ; MOLECULES ; CLUSTERS ; RING ; TI
WOS研究方向	Chemistry
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000407471900003
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
内容类型	期刊论文
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.