KMS Chongqing Institute of Green and Intelligent Technology, CAS
| Effects of External Electric Field on Hydrogen Storage Performance of Li-decorated Graphene Oxide | |
Zhao Han1,2; Zhou Lina1,3; Wei Dongshan1 ; Zhou Xinjian2; Shi Haofei1
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| 2016-01-10 | |
| 摘要 | Hydrogen storage performance of Li decorated graphene oxide ( GO) under an external electric field was investigated with the first-principle method based on the density functional theory ( DFT) calculations. Firstly the stability of Li@ GO structure due to the adsorption of Li atoms at different binding sites on GO structure was investigated. Then a stable Li@ GO structure was obtained and dependences of the structural stability and H-2 adsorption of the Li@ GO structure on the electric field were discussed. The results indicate that both the H-2 adsorption energy, E-ad, and the distance between H-2 and Li atom, d( Li-H-2), decrease with the increasing intensity of the downward electric field. While both Ead and d(Li-H-2) increase with the increasing intensity of the upward electric field. From the partial density of state( PDOS) analysis, the H-2-Li hybridization peaks under a negative electric field shifted to the larger negative energy region compared to those without an electric field, which indicates the H-2-Li @ GO system becomes more stable under the negative electric field. When the positive electric field was added, the H-2-Li hybridization peaks shifted to the smaller negative energy region, which indicates the interaction between H-2 and Li becomes weaker. It is therefore anticipated that the adsorption-desorption processes of H-2 on Li @ GO structure can be easily controlled by adding an electric field with appropriate intensity and direction. Further calculation indicates the Li @ GO structure has a maximum hydrogen storage capability of larger than 3. 1% without the external electric field. |
| 关键词 | Graphene oxide Hydrogen storage performance Electric field Density functional theory Adsorption energy Partial density of state |
| DOI | 10.7503/cjcu20150472 |
| 发表期刊 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
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| ISSN | 0251-0790 |
| 卷号 | 37期号:1页码:100-107 |
| 通讯作者 | Wei, DS (reprint author), Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China. |
| 收录类别 | SCI |
| WOS记录号 | WOS:000369194400017 |
| 语种 | 英语 |
