High capacity hydrogen storage in ca decorated graphyne: a first-principles study
文献类型：期刊论文
| 作者 | Li, Chong1; Li, Jingbo1,2; Wu, Fengmin2; Li, Shu-Shen1; Xia, Jian-Bai1; Wang, Lin-Wang3 |
| 刊名 | Journal of physical chemistry c
 |
| 出版日期 | 2011-11-24 |
| 卷号 | 115期号:46页码:23221-23225 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/jp208423y |
| 通讯作者 | Li, jingbo(jbli@semi.ac.cn) |
| 英文摘要 | Ca decorated carbon allotropes have a potential for high density hydrogen storage, except that the ca-graphene and ca-fullerenes binding is not strong enough to prevent the formation of a ca cluster. using first-principles calculations, we show that ca can bind strongly to s-p and s-p(2) bonded graphyne without the formation of a ca cluster. this enhanced binding energy is due to the additional in-plane pi states which do not exist in the s-p(2) bonded graphene and fullerenes. the h(2) binding to the ca-graphyne system is similar to the ca fullerenes system with a maximum of six h(2) molecules per ca atom and a 0.2 ev per h(2) binding energy which is optimal as hydrogen storage materials. with two ca atoms per unit cell, this leads to 9.6 wt % hydrogen storage capacity in theory. |
| WOS关键词 | CARBON NANOTUBES ; NANOSTRUCTURES ; PREDICTIONS ; POINTS |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS类目 | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000297001000068 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2428431 |
| 专题 | 半导体研究所 |
| 通讯作者 | Li, Jingbo |
| 作者单位 | 1.Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China 2.Zhejiang Normal Univ, Jinhua 321004, Zhejiang, Peoples R China 3.Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA |
| 推荐引用方式 GB/T 7714 | Li, Chong,Li, Jingbo,Wu, Fengmin,et al. High capacity hydrogen storage in ca decorated graphyne: a first-principles study[J]. Journal of physical chemistry c,2011,115(46):23221-23225. |
| APA | Li, Chong,Li, Jingbo,Wu, Fengmin,Li, Shu-Shen,Xia, Jian-Bai,&Wang, Lin-Wang.(2011).High capacity hydrogen storage in ca decorated graphyne: a first-principles study.Journal of physical chemistry c,115(46),23221-23225. |
| MLA | Li, Chong,et al."High capacity hydrogen storage in ca decorated graphyne: a first-principles study".Journal of physical chemistry c 115.46(2011):23221-23225. |
入库方式： iSwitch采集
来源：半导体研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。