| DFT study of dihydrogen interactions with lithium containing organic complexes C4H4-mLim and C5H5-mLim （m = 1, 2） |
| |
| 作者姓名： | Hong ZHANG Xiao-dong LI Yong-jian TANG |
| |
| 作者单位： | [1]College of Physical Science and Technology, Sichuan University, Chengdu 610065, China [2]Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China |
| |
| 基金项目： | Acknowledgements H. Zhang acknowledges financial support from the National Natural Science Foundation of China （Grant Nos. 11074176 and 10976019） and the support from Research Fund for the Doctoral Program of Higher Education of China （Grant No. 20100181110080）. |
| |
| 摘 要： |
|
| 关 键 词： | 有机配合物 投资管理 相互作用 锂原子 DFT 二氢 分子轨道 密度泛函理论 |
DFT study of dihydrogen interactions with lithium containing organic complexes C4H4-mLim and C5H5-mLim (m = 1, 2) |
| |
| Hong ZHANG,Xiao-dong LI,Yong-jian TANG.DFT study of dihydrogen interactions with lithium containing organic complexes C4H4-mLim and C5H5-mLim (m = 1, 2)[J].Frontiers of Physics,2011,6(2):231-235. |
| |
| Authors: | Hong Zhang Xiao-dong Li Yong-jian Tang |
| |
| Institution: | 1. College of Physical Science and Technology, Sichuan University, Chengdu 610065, China; 2. Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China |
| |
| Abstract: | The interactions of dihydrogen with lithium containing organic complexes C4H4-mLim and C5H5-mLim (m = 1, 2) were studied by means of density functional theory (DFT) calculation. For all the complexes considered, each bonded lithium atom can adsorb up to five H2 molecules with the mean binding energy of 0.59 eV/H2 molecule. The interactions can be attributed to the charge transfer from the H2 bonding orbitals to the Li 2s orbitals. The kinetic stability of these hydrogen-covered organolithium molecules is discussed in terms of the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). The results indicate that these organiclithium structures can perhaps be used as building units for potential hydrogen storage materials. |
| |
| Keywords: | adsorption density functional calculations organolithium molecule hydrogen storage |
| 本文献已被 维普 SpringerLink 等数据库收录！ |
| 点击此处可从《Frontiers of Physics》浏览原始摘要信息 |
| 点击此处可从《Frontiers of Physics》下载免费的PDF全文 |
