Effects of External Electric Field on Hydrogen Storage Performance of Li-decorated Graphene Oxide
文献类型：期刊论文
| 作者 | Zhao Han1,2; Zhou Lina1,3; Wei Dongshan1; Zhou Xinjian2; Shi Haofei1
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| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2016-01-10 |
| 卷号 | 37期号:1页码:100-107 |
| 关键词 | Graphene oxide Hydrogen storage performance Electric field Density functional theory Adsorption energy Partial density of state |
| ISSN号 | 0251-0790 |
| DOI | 10.7503/cjcu20150472 |
| 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. |
| 英文摘要 | 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. |
| 资助项目 | West Light Foundation of the Chinese Academy of Sciences[Y32Z030H10] ; Key Scientific and Technological Projects of Chongqing, China[cstc2012ggC50002] ; Key Scientific and Technological Projects of Chongqing, China[cstc2012ggC90003] ; Scientific Research Foundation for Returned Overseas Chinese Scholars ; Ministry of Education, China |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000369194400017 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://119.78.100.138/handle/2HOD01W0/2203]  |
| 专题 | 太赫兹技术研究中心 微纳制造与系统集成研究中心 |
| 通讯作者 | Wei Dongshan |
| 作者单位 | 1.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China 2.East China Jiaotong Univ, Coll Mech & Elect Engn, Nanchang 330013, Peoples R China 3.Hebei Univ, Coll Chem & Environm Sci, Baoding 071000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao Han,Zhou Lina,Wei Dongshan,et al. Effects of External Electric Field on Hydrogen Storage Performance of Li-decorated Graphene Oxide[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2016,37(1):100-107. |
| APA | Zhao Han,Zhou Lina,Wei Dongshan,Zhou Xinjian,&Shi Haofei.(2016).Effects of External Electric Field on Hydrogen Storage Performance of Li-decorated Graphene Oxide.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,37(1),100-107. |
| MLA | Zhao Han,et al."Effects of External Electric Field on Hydrogen Storage Performance of Li-decorated Graphene Oxide".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 37.1(2016):100-107. |
入库方式： OAI收割
来源：重庆绿色智能技术研究院
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