Ti-substituted boranes as hydrogen storage materials: a computational quest for ideal combination of stable electronic structure and optimal hydrogen uptake
文献类型：期刊论文
| 作者 | Zhang, Cheng-Gen1; Zhang, Renwu2; Wang, Zhi-Xiang1; Zhou, Zhen3; Zhang, Shengbai B.4; Chen, Zhongfang5 |
| 刊名 | Chemistry-a european journal
 |
| 出版日期 | 2009 |
| 卷号 | 15期号:24页码:5910-5919 |
| 关键词 | Ab initio calculations Boranes Hydrogen Hydrogen storage Titanium |
| ISSN号 | 0947-6539 |
| DOI | 10.1002/chem.200900172 |
| 通讯作者 | Wang, zhi-xiang(zxwang@gucas.ac.cn) |
| 英文摘要 | Based on the wade-mingos n+1 rule for the closo-boranes (bnhn2-), a family of ti-substituted closo-boranes has been designed computationally. due to the isolobal relation of ti to a bh2- group, these ti-substituted boranes have n+1 pairs of skeletal electrons to fulfill the bonding requirement for such stable cages. the reported representatives, b4h4ti2h2 in particular, not only have stable electronic structures but also superior capability to adsorb hydrogen. the optimal binding energies and high gravimetric densities of hydrogen storage indicate their potential to store hydrogen for practical applications. simultaneously achieving electronic stability and optimal hydrogen uptake may provide a way of overcoming the issue of aggregation in designing transition-metal-decorated hydrogen storage materials. this study invites experimental realization of novel boranes and provides new ideas for searching for hydrogen storage materials. |
| WOS关键词 | METAL-ORGANIC FRAMEWORKS ; HIGH-CAPACITY HYDROGEN ; EARLY TRANSITION-METALS ; AMMONIA-BORANE ; CP-ASTERISK ; SODIUM ALANATE ; METALLABORANE CHEMISTRY ; DENSITY FUNCTIONALS ; H-2 STORAGE ; AB-INITIO |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000267278900008 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2399438 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wang, Zhi-Xiang |
| 作者单位 | 1.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 2.So Utah Univ, Dept Phys Sci, Cedar, UT 84720 USA 3.Nankai Univ, Inst Comp Sci, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China 4.Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA 5.Univ Puerto Rico, Dept Chem, Inst Funct Nanomat, San Juan, PR 00931 USA |
| 推荐引用方式 GB/T 7714 | Zhang, Cheng-Gen,Zhang, Renwu,Wang, Zhi-Xiang,et al. Ti-substituted boranes as hydrogen storage materials: a computational quest for ideal combination of stable electronic structure and optimal hydrogen uptake[J]. Chemistry-a european journal,2009,15(24):5910-5919. |
| APA | Zhang, Cheng-Gen,Zhang, Renwu,Wang, Zhi-Xiang,Zhou, Zhen,Zhang, Shengbai B.,&Chen, Zhongfang.(2009).Ti-substituted boranes as hydrogen storage materials: a computational quest for ideal combination of stable electronic structure and optimal hydrogen uptake.Chemistry-a european journal,15(24),5910-5919. |
| MLA | Zhang, Cheng-Gen,et al."Ti-substituted boranes as hydrogen storage materials: a computational quest for ideal combination of stable electronic structure and optimal hydrogen uptake".Chemistry-a european journal 15.24(2009):5910-5919. |
入库方式： iSwitch采集
来源：中国科学院大学
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。