DFT study of dihydrogen interactions with lithium containing organic complexes C4H4−mLim and C5H5−mLim (m = 1, 2)
DFT study of dihydrogen interactions with lithium containing organic complexes C4H4−mLim and C5H5−mLim (m = 1, 2)
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DOI：
10.1007/s11467-011-0185-0
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发表时间：
2011-05
影响因子：
7.5
通讯作者：
Hong Zhang;Xiao-Dong Li;Yongjian Tang
中科院分区：
文献类型：
--
作者：
Hong Zhang;Xiao-Dong Li;Yongjian Tang
采用密度泛函理论（DFT）计算方法研究了二氢与含锂有机配合物C4H4−mLimand C5H5−mlimm （m= 1,2）的相互作用。在所考虑的配合物中，每个键合的锂原子最多可以吸附5个h2分子，平均结合能为0.59 eV/ h2分子。这种相互作用可以归因于电荷从h2键轨道转移到Li 2s轨道。从最高已占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）之间的能隙角度讨论了这些氢覆盖有机锂分子的动力学稳定性。结果表明，这些有机锂结构可能用作潜在储氢材料的构建单元。
The interactions of dihydrogen with lithium containing organic complexes C4H4−mLimand 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 H2molecules with the mean binding energy of 0.59 eV/H2molecule. The interactions can be attributed to the charge transfer from the H2bonding 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.