Aggregation Behavior of Metal-Ethylene Complexes and Its Effect on Hydrogen Storage Capacity
WANG Xiao-Xiong1, LI Hong-Nian2, YAO Chang-Hong3
1College of Science, Nanjing University of Science and Technology, Nanjing 2100942Department of Physics, Zhejiang University, Hangzhou 3100273Department of Physics, Nanjing University, Nanjing 210093
Aggregation Behavior of Metal-Ethylene Complexes and Its Effect on Hydrogen Storage Capacity
WANG Xiao-Xiong1, LI Hong-Nian2, YAO Chang-Hong3
1College of Science, Nanjing University of Science and Technology, Nanjing 2100942Department of Physics, Zhejiang University, Hangzhou 3100273Department of Physics, Nanjing University, Nanjing 210093
摘要The aggregation of Li, Ti decorated ethylene molecules and its effect on hydrogen storage capacity have been thoroughly studied using a first-principles calculation. The results indicate that the aggregation of C2H4-metal complexes substantially impacts on the hydrogen storage capacity. The aggregation of C2H4-Li reduces the hydrogen storage capacity greatly and makes the hydrogen storage capacity of C2H4-Li complexes hardly meet the demands of the U.S. DOE. The C2H4Ti2 dimers can uptake hydrogen as much as 10 wt%, which suggests that the C2H4Ti2 dimer can be a promising candidate for practical applications.
Abstract：The aggregation of Li, Ti decorated ethylene molecules and its effect on hydrogen storage capacity have been thoroughly studied using a first-principles calculation. The results indicate that the aggregation of C2H4-metal complexes substantially impacts on the hydrogen storage capacity. The aggregation of C2H4-Li reduces the hydrogen storage capacity greatly and makes the hydrogen storage capacity of C2H4-Li complexes hardly meet the demands of the U.S. DOE. The C2H4Ti2 dimers can uptake hydrogen as much as 10 wt%, which suggests that the C2H4Ti2 dimer can be a promising candidate for practical applications.
(Electronic structure of nanoscale materials and related systems)
引用本文:
WANG Xiao-Xiong;LI Hong-Nian;YAO Chang-Hong. Aggregation Behavior of Metal-Ethylene Complexes and Its Effect on Hydrogen Storage Capacity[J]. 中国物理快报, 2010, 27(2): 26803-026803.
WANG Xiao-Xiong, LI Hong-Nian, YAO Chang-Hong. Aggregation Behavior of Metal-Ethylene Complexes and Its Effect on Hydrogen Storage Capacity. Chin. Phys. Lett., 2010, 27(2): 26803-026803.
[1] Crabtree G W, Dresselhaus M S and Buchanan M V 2004 Phys. Today 57 39 \hypertarget{e7{ [2] Schlapbach L and Z\"uttel A 2001 Nature 414 353 [3] Rosi N L, Eckert J, Eddaoudi M, Vodak D T, Kim J, M.O'Keeffe and Yaghi O M 2003 Science 300 1127 [4] Dillon A C, Jones K M, Bekkedahl T A, Kiang C H, S.Bethune D and Heben M J 1997 Nature 386 377 [5] Liu C, Fan Y Y, Liu M, Cong H T, Cheng H M and S.Dresselhaus M 1999 Science 286 1127 [6] Kaye S S and Long J R 2005 J. Am. Chem. Soc. 127 6506 [7] Yildirim T and Ciraci S 2005 Phys. Rev. Lett. 94 4 [8] Yildirim T, Ciraci S, \'{I\~{niguez J and Ciraci S 2005 Phys. Rev. B 72 153403 [9] Zhao Y, Kim Y-H, Dillon A C, Heben M J and Zhang S B 2005 Phys. Rev. Lett. 94 155504 [10] Sun Q, Puru Jena, Wang Q and Marquez M 2006 J. Am. Chem. Soc. 128 5 [11] Yoon M, Yang S, Hicke C, Wang E, Geohegan D and Zhang Z 2008 Phys. Rev. Lett. 100 4 [12] Durgun E, Ciraci S and Yildirim T 2008 Phys. Rev. B 77 9 [13] Liu M Y, Guo S S, Zhi G W, Guang F J and Zhi P L 2009 Chin. Phys. Lett. 26 086804 [14] Lee H, Choi W I, Nguyen M C, Cha M-H, Moon E and Ihm J 2007 Phys. Rev. B 76 195110 [15] Zhou W, Yildirim T, Durgu E and Ciraci S 2007 Phys. Rev. B 76 085434 [16] Delley B 1990 J. Chem. Phys. 92 508 [17] Delley B 2000 J. Chem. Phys. 113 7756 [18] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 [19] Leigh G J, Winterton N 2002 Modern Coordination Chemistry: The Legacy of Joseph Chatt (Cambridge: Royal Society of Chemistry) [20] Kubas G J 2001 Metal Dihydrogen and Bond Complexes-Structure, Theory and Reactivity ( New York: Kluwer Academic) [21] Jhi S H and Kwon Y K 2004 Phys. Rev. B 69 245407 [22] Kim W-H, Zhao Y, Williamson A, Heben M J and Zhang S B 2006 Phys. Rev. Lett. 96 016102 [23] Durgun E, Ciraci S, Zhou W and Yildirim T 2006 Phys. Rev. Lett. 97 4
2010, Vol. 27 
