DFT study of dihydrogen interactions with lithium containing organic complexes C4H4-<italic>m</italic>Li<italic>m</italic> and C5H5-<italic>m</italic>Li<italic>m</italic> (<italic>m</italic> = 1, 2)

doi:10.1007/s11467-011-0185-0

Front. Phys.

2011, Vol. 6

Issue (2) : 231-235 https://doi.org/10.1007/s11467-011-0185-0

RESEARCH ARTICLE

DFT study of dihydrogen interactions with lithium containing organic complexes C₄H_4-mLi_m and C₅H_5-mLi_m (m = 1, 2)

Hong ZHANG¹(

), Xiao-dong LI¹, Yong-jian TANG²

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

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Abstract

The interactions of dihydrogen with lithium containing organic complexes C₄H_4-mLi_m and C₅H_5-mLi_m (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

Corresponding Author(s): ZHANG Hong,Email:hongzhang@scu.edu.cn

Issue Date: 05 June 2011

Cite this article:

Hong ZHANG,Xiao-dong LI,Yong-jian TANG. DFT study of dihydrogen interactions with lithium containing organic complexes C₄H_4-mLi_m and C₅H_5-mLi_m (m = 1, 2)[J]. Front. Phys. , 2011, 6(2): 231-235.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-011-0185-0
https://academic.hep.com.cn/fop/EN/Y2011/V6/I2/231

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