DFT study of dihydrogen interactions with lithium containing organic complexes C4 H4-m Lim and C5 H5-m Lim (m = 1, 2)
DFT study of dihydrogen interactions with lithium containing organic complexes C4 H4-m Lim and C5 H5-m Lim (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
Abstract :The interactions of dihydrogen with lithium containing organic complexes C4 H4-m Lim and C5 H5-m Lim (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.
Key words :
adsorption
density functional calculations
organolithium molecule
hydrogen storage
收稿日期: 2011-03-30
出版日期: 2011-06-05
Corresponding Author(s):
ZHANG Hong,Email:hongzhang@scu.edu.cn
1
http://www.eere.energy.gov/hydrogenandfuelcells
2
S. Satyapal, J. Petrovic, C. Read, G. Thomas, and G. Ordaz, Catal. Today , 2007, 120(3-4): 246 doi: 10.1016/j.cattod.2006.09.022
3
E. Klontzas, A. Mavrandonakis, G. E. Froudakis, Y. Carissan, and W. Klopper, J. Phys. Chem. C , 2007, 111: 13635 doi: 10.1021/jp075420q
4
Z. Zhou, J. J. Zhao, Z. F. Chen, X. P. Gao, T. Y. Yan, and P. v. R. Schleyer, J. Phys. Chem. B , 2006, 110: 13363 doi: 10.1021/jp0622740
5
M. Yoon, S. Y. Yang, C. Hicke, E. Wang, D. Geohegan, and Z. Zhang, Phys. Rev. Lett. , 2008, 100(20): 206806 doi: 10.1103/PhysRevLett.100.206806
6
G. G. Tibbetts, G. P. Meisner, and C. H. Olk, J. Chem. Theory Comput. , 2009, 5: 374 doi: 10.1021/ct800373g
7
M. Li, Y. F. Li, Z. Zhou, P. W. Shen, and Z. F. Chen, Nano Lett. , 2009, 9(5): 1944 doi: 10.1021/nl900116q
8
G. G. Tibbetts, G. P. Meisner, and C. H. Olk, Carbon , 2001, 39(15): 2291 doi: 10.1016/S0008-6223(01)00051-3
9
S. Dag, Y. Ozturk, S. Ciraci, and T. Yildirim, Phys. Rev. B , 2005, 72(15): 155404 doi: 10.1103/PhysRevB.72.155404
10
G. Wilkinson, F. G. A. Stone, and E. W. Abel, Comprehensive Organometallic Chemistry, New York : Pergamon , 1982
11
J. C. Ma and D. A. Dougherty, Chem. Rev. , 1997, 97(5): 1303 doi: 10.1021/cr9603744
12
D. Braga, P. J. Dyson, F. Grepioni, and B. F. G. Johnson, Chem. Rev. , 1994, 94(6): 1585 doi: 10.1021/cr00030a006
13
T. Kurikawa, H. Takeda, M. Hirano, K. Judai, T. Arita, S. Nagao, A. Nakajima, and K. Kaya, Organometallics , 1999, 18(8): 1430 doi: 10.1021/om9807349
14
K. Hoshino, T. Kurikawa, H. Takeda, A. Nakajima, and K. Kaya, J. Phys. Chem. , 1995, 99(10): 3053 doi: 10.1021/j100010a013
15
T. Yasuike, A. Nakajima, S. Yabushita, and K. Kaya, J. Phys. Chem. A , 1997, 101(29): 5360 doi: 10.1021/jp970243m
16
M. Fichtner, Adv. Eng. Mater. , 2005, 7(6): 443 doi: 10.1002/adem.200500022
17
B. Kiran, A. K. Kandalam, and P. Jena, J. Phys. Chem. C , 2008, 112: 11580 doi: 10.1021/jp8021369
18
R. C. Lochan and M. Head-Gordon, Phys. Chem. Chem. Phys. , 2006, 8(12): 1357 doi: 10.1039/b515409j
19
L. Gagliardi and P. Pyykko, J. Am. Chem. Soc. , 2004, 126: 15014 doi: 10.1021/ja045991l
20
T. Yildirim and S. Ciraci, Phys. Rev. Lett. , 2005, 94(17): 175501 doi: 10.1103/PhysRevLett.94.175501
21
Q. Sun, Q. Wang, P. Jena, and Y. Kawazoe, J. Am. Chem. Soc. , 2005, 127(42): 14582 doi: 10.1021/ja0550125
22
E. Durgun, S. Ciraci, W. Zhou, and T. Yildirim, Phys. Rev. Lett. , 2006, 97(22): 226102 doi: 10.1103/PhysRevLett.97.226102
23
W. Zhou, T. Yildirim, E. Durgun, and S. Ciraci, Phys. Rev. B , 2007, 76(8): 085434 doi: 10.1103/PhysRevB.76.085434
24
M. Barbatti, G. Jalbert, and M. A. C. Nascimento, J. Chem. Phys. , 2001, 114(5): 2213 doi: 10.1063/1.1338978
25
W. Q. Deng, X. Xu, and W. A. Goddard, Phys. Rev. Lett. , 2004, 92(16): 166103 doi: 10.1103/PhysRevLett.92.166103
26
G. Mpourmpakis, E. Tylianakis, and G. E. Froudakis, Nano Lett. , 2007, 7(7): 1893 doi: 10.1021/nl070530u
27
Q. Sun, P. Jena, Q. Wang, and M. Marquez, J. Am. Chem. Soc. , 2006, 128(30): 9741 doi: 10.1021/ja058330c
28
K. R. S. Chandrakumar and S. K. Ghosh, Nano Lett. , 2008, 8(1): 13 doi: 10.1021/nl071456i
29
C. S. Liu and Z. Zeng, Phys. Rev. B , 2009, 79(24): 245419 doi: 10.1103/PhysRevB.79.245419
30
R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford : Oxford University Press , 1989
31
A. D. Becke, J. Chem. Phys. , 1993, 98(7): 5648 doi: 10.1063/1.464913
32
S. B. Boys and F. Bernardi, Mol. Phys. , 1970, 19(4): 553 doi: 10.1080/00268977000101561
33
M. J. Frisch, G. W. Trucks, H. B. Schlegel, , Gaussian 03, Revision B. 02, Pittsburgh, PA : Gaussian Inc. , 2003
34
B. Kiran, A. K. Kandalam, and P. Jena, J. Chem. Phys. , 2006, 124(22): 224703 doi: 10.1063/1.2202320
35
P. F. Weck, T. J. D. Kumar, E. Kim, and N. Balakrishnan, J. Chem. Phys. , 2007, 126(9): 094703 doi: 10.1063/1.2710264
36
C. Ataca, E. Aktürk, S. Ciraci, and H. Ustunel, Appl. Phys. Lett. , 2008, 93(4): 043123 doi: 10.1063/1.2963976
37
J. G. Vitillo, A. Damin, A. Zecchina, and G. Ricchiardi, J. Chem. Phys. , 2005, 122(11): 114311 doi: 10.1063/1.1869418
38
C. G. Zhang, R. Zhang, Z. X. Wang, Z. Zhou, S. B. Zhang, and Z. F. Chen, Chemistry , 2009, 15(24): 5910 doi: 10.1002/chem.200900172
39
J. H. Guo and H. Zhang, Struct. Chem. , 2011 (accepted)
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