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篇目详细内容 |
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【篇名】 |
DFT study of dihydrogen interactions with lithium containing organic complexes C4H4？mLim and C5H5？mLim (m = 1, 2) |
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【刊名】 |
Frontiers of Physics |
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【刊名缩写】 |
Front. Phys |
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【ISSN】 |
2095-0462 |
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【EISSN】 |
2095-0470 |
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【DOI】 |
10.1007/s11467-011-0185-0 |
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【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
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【出版年】 |
2011 |
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【卷期】 |
6
卷2期 |
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【页码】 |
231-235
页,共
5
页 |
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【作者】 |
Hong ZHANG;
Xiao-dong LI;
Yong-jian TANG;
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【关键词】 |
adsorption; density functional calculations; organolithium molecule; hydrogen storage |
【摘要】 |
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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. |
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