Two dimetallocenes with vanadium and chromium: Electronic structures and their promising application in hydrogen storage
文献类型：期刊论文
| 作者 | Meng, Yong1; Han, Ying1; Zhu, Haiyan1,2; Yang, Zhanying1; Shen, Kaiyuan1; Suo, Bingbing1; Lei, Yibo1; Zhai, Gaohong1; Wen, Zhenyi1 |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2015-09-28 |
| 卷号 | 40页码:12047-12056 |
| 关键词 | Sandwich-type dimetallocenes Electronic structures Hydrogen storage |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2015.07.058 |
| 英文摘要 | The hydrogen storage capacities of the two sandwich-type Cp2TM2 [Cp = cyclopentadienyl (C5H5); TM = V or Cr)] dimetallocenes were studied using first-principles calculations. According to the B3PW91 method in density functional theory (DFT), Cp2V2 and Cp2Cr2 could adsorb up to seven and six hydrogen molecules, respectively. The predicted hydrogen storage densities of Cp2V2 and Cp2Cr2 were 5.73 and 4.91 wt%, respectively. Additionally, because hydrogen binding energies bound by Kubas model were 0.39 and 0.43 eV/H-2, respectively, both the Cp2V2 and Cp2Cr2 dimetallocenes were proven to be favourable for reversible adsorption and desorption of hydrogen molecules under ambient conditions. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. |
| WOS关键词 | TRANSITION-METAL-COMPLEXES ; SUSTAINABLE ENERGY SYSTEM ; PROGRAM PACKAGE ; DENSITY ; BOND ; 1ST-PRINCIPLES ; ADSORPTION ; NANOTUBES ; MOLECULES ; HARDNESS |
| 资助项目 | Ministry of Science and Technology of China[2012CB619401] ; Natural Science Foundation of China[11475135] ; Natural Science Foundation of China[11204239] ; Ministry of Education Doctoral Program Funds[20126101110004] ; Natural Science Foundation of Shaanxi Province[2011JM6005] |
| WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
| 语种 | 英语 |
| WOS记录号 | WOS:000361411600001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | Ministry of Science and Technology of China ; Natural Science Foundation of China ; Ministry of Education Doctoral Program Funds ; Natural Science Foundation of Shaanxi Province |
| 源URL | [http://119.78.100.186/handle/113462/40738]  |
| 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.NW Univ Xian, Inst Modern Phys, Sch Phys, Xian 710069, Peoples R China 2.Xi An Jiao Tong Univ, Sch Life Sci & Technol, Minist Educ, Key Lab Biomed Informat Engn, Xian 710049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Meng, Yong,Han, Ying,Zhu, Haiyan,et al. Two dimetallocenes with vanadium and chromium: Electronic structures and their promising application in hydrogen storage[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2015,40:12047-12056. |
| APA | Meng, Yong.,Han, Ying.,Zhu, Haiyan.,Yang, Zhanying.,Shen, Kaiyuan.,...&Wen, Zhenyi.(2015).Two dimetallocenes with vanadium and chromium: Electronic structures and their promising application in hydrogen storage.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,40,12047-12056. |
| MLA | Meng, Yong,et al."Two dimetallocenes with vanadium and chromium: Electronic structures and their promising application in hydrogen storage".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 40(2015):12047-12056. |
入库方式： OAI收割
来源：近代物理研究所
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