| 查看: 701 | 回复: 4 | ||
| 【奖励】 本帖被评价3次，作者study163增加金币 3 个 | ||
| 本帖产生 4 个 计算强帖 ，点击这里进行查看 | ||
[资源]
【分享】paper-show-Ionization-induced enhancement of hydrogen storage
|
||
|
1,作者：Chun-Sheng Liu and Zhi Zeng(第一作者) 2,所在学校或单位（你所在单位）：Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China 3,文章题目 ：Ionization-induced enhancement of hydrogen storage in metalized C2H4 and C5H5 molecules 4,期刊名 ：PHYSICAL REVIEW B 5,年份，卷（期），起止页码 ：Volume 79,2009, Pages 245419 6,影响因子 :3.475 7,文章链接 ：http://prb.aps.org/abstract/PRB/v79/i24/e245419 8,摘要： The capacity of Li2C2H4+ and TiC5H5+ as hydrogen storage media is studied using first-principles densityfunctionaltheory. The present results indicate that these complexes not only enhance the metal bond strength but also increase the number of nondissociative hydrogen molecules attached. The adsorption capacity of Li2C2H4+27.5 wt % is doubled compared with that of Li2C2H4. The enhanced electrostatic field around the Li atom originating from the increased charge transfers from Li to C2H4+ accounts for the high capacity. For TiC5H5+, the first H2 is adsorbed in molecular form, while it is adsorbed dissociatively on the TiC5H5 complex. This is due to the favorable overlap of the highest occupied molecular orbital of Ti and the lowest unoccupied molecular orbital of H2. Furthermore, the number of adsorbed H2 on TiC5H5 is limited to only four, whereas the number increases to five on TiC5H5+. The availability of the dz2 orbital of Ti in TiC5H5+ has been found to be responsible for the fifth H2 adsorption with a hydrogen uptake of 8.1 wt %. It is demonstrated that controlling the charge state of the metal-organic molecules may play a significant role in the search for hydrogen storage media. 9,文章纳米盘链接：必须发到纳米盘，方便进不了数据库的朋友查阅。http://d.namipan.com/d/3a5d32664 ... de063952ccf02a00600 [ Last edited by study163 on 2010-11-14 at 08:38 ] |
回复此楼» 猜你喜欢
【急招】合肥工大核聚变材料计算方向2026级工程博士生
已经有4人回复
-
大豆异黄酮分离
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有158人回复
-
湖南大学材料学院急招2026年博士生，临时增加一名博士联培指标
已经有10人回复
-
天津理工大学晶体材料全国重点实验室刘红军教授课题组招收博士生1-2名
已经有1人回复
-
中国科学院物理研究所谌志国研究员团队招收2027年博士研究生
已经有4人回复
-
2026年中德博士后交流项目 - 新型量子和磁性材料：材料制备表征和中子散射研究
已经有12人回复
-
26申博推荐：南京航空航天大学国际前沿院光学方向招收博士生！
已经有1人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- -----------关于vof和mixture模型的选择，求指教~！
已经有4人回复
- 求助Journal of Hazardous materials 投稿经验
已经有13人回复
- International journal of Hydrogen energy 状态求助
已经有10人回复
- 关于高分子量聚丙烯酰胺的hofmann降解的问题
已经有3人回复
- turbulent viscosity limited to viscosity ratio of x in x cells,如何解决啊！
已经有17人回复
- 投international Journal of hydrogen energy 快三个月了还没消息，怎么办？
已经有6人回复
- 求助International Journal of Hydrogen Energy改稿经验
已经有7人回复
- 【求助】Journal of Nanoscience and Nanotechnology
已经有11人回复
向牛人学习 2楼2010-11-14 21:31:25
3楼2010-11-14 22:03:10
4楼2010-11-15 15:53:16
5楼2010-11-16 08:23:07