| 查看: 640 | 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
计算与实验科学工程国际会议(8月7-11日,香港) 二维材料分会S5与声学换能器分会S8
已经有0人回复
-
0702一志愿吉大B区求调剂有论文
已经有4人回复
-
物理学I论文润色/翻译怎么收费?
已经有86人回复
-
欢迎调剂到赣南师范大学智能制造与未来能源学院
已经有28人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有4人回复
-
欢迎调剂到赣南师范大学智能制造与未来能源学院
已经有26人回复
-
重庆交大26年硕士生招生拟调剂通知已出！欢迎加入光子学微结构与器件课题组。
已经有0人回复
-
UJN物理学专业调剂
已经有5人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有0人回复
-
北京纳米能源与系统研究所王中林院士/曹南颖研究员课题组招收2026硕士研究生1名
已经有0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
120