Chin. Phys. Lett.  2010, Vol. 27 Issue (2): 026803    DOI: 10.1088/0256-307X/27/2/026803
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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
Cite this article:   
WANG Xiao-Xiong, LI Hong-Nian, YAO Chang-Hong 2010 Chin. Phys. Lett. 27 026803
Download: PDF(564KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
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.
Keywords: 68.43.Bc      71.15.Nc      73.22.-f     
Received: 03 July 2009      Published: 08 February 2010
PACS:  68.43.Bc (Ab initio calculations of adsorbate structure and reactions)  
  71.15.Nc (Total energy and cohesive energy calculations)  
  73.22.-f (Electronic structure of nanoscale materials and related systems)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/10.1088/0256-307X/27/2/026803       OR      https://cpl.iphy.ac.cn/Y2010/V27/I2/026803
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
WANG Xiao-Xiong
LI Hong-Nian
YAO Chang-Hong
[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
Related articles from Frontiers Journals
[1] ZHOU Tie-Ge,LIU Zhi-Qiang**,ZUO Xu. First-Principles Study of Doped Half-Metallic Spinels: Cu0.5Zn0.5Cr2S4, Cu0.5Cd0.5Cr2S4, Li0.5Zn0.5Cr2O4 and Li0.5Zn0.5Cr2S4[J]. Chin. Phys. Lett., 2012, 29(4): 026803
[2] HE Man-Chao, ZHAO Jian. Adsorption, Diffusion, and Dissociation of H2O on Kaolinite (001): a Density Functional Study[J]. Chin. Phys. Lett., 2012, 29(3): 026803
[3] WANG Yong-Juan **, CHENG Jie, YUE Xian-Fang . Electronic Properties of the N2C4 Cluster of DNA[J]. Chin. Phys. Lett., 2011, 28(8): 026803
[4] PAN Li-Jun, JIA Yu, **, SUN Qiang, HU Xing . Electronic Properties of Boron Nanotubes under Uniaxial Strain: a DFT study[J]. Chin. Phys. Lett., 2011, 28(8): 026803
[5] WANG Lin-Jun, CAO Gang, TU Tao**, LI Hai-Ou, ZHOU Cheng, HAO Xiao-Jie, GUO Guang-Can, GUO Guo-Ping** . Ground States and Excited States in a Tunable Graphene Quantum Dot[J]. Chin. Phys. Lett., 2011, 28(6): 026803
[6] OUYANG Fang-Ping, **, CHEN Li-Jian, XIAO Jin, ZHANG Hua . Electronic Properties of Bilayer Zigzag Graphene Nanoribbons: First Principles Study[J]. Chin. Phys. Lett., 2011, 28(4): 026803
[7] YANG Cheng, ZHANG Gang, LEE Dae-Young, LI Hua-Min, LIM Young-Dae, YOO Won Jong**, PARK Young-Jun, KIM Jong-Min . Self-Assembled Wire Arrays and ITO Contacts for Silicon Nanowire Solar Cell Applications[J]. Chin. Phys. Lett., 2011, 28(3): 026803
[8] WANG Yu-Sheng, YUAN Peng-Fei, LI Meng, SUN Qiang, JIA Yu** . Hydrogen Storage Materials Based on Single-Layer Aluminum Nitride Nanostructures[J]. Chin. Phys. Lett., 2011, 28(11): 026803
[9] WANG Tao, GUO Qing**, AO Zhi-Min**, LIU Yan, WANG Wen-Bo, SHENG Kuang, YU Bin, . The Tunable Bandgap of AB-Stacked Bilayer Graphene on SiO2 with H2O Molecule Adsorption[J]. Chin. Phys. Lett., 2011, 28(11): 026803
[10] LI Ji-Ling, YANG Guo-Wei, ZHAO Ming-Wen, LIU Xiang-Dong, XIA Yue-Yuan**. Tuning Bandgap of Si-C Heterofullerene-Based Aanotubes by H Adsorption[J]. Chin. Phys. Lett., 2010, 27(9): 026803
[11] LI Jin, SUN Li-Zhong, ZHONG Jian-Xin. Strain Effects on Electronic Properties of Boron Nitride Nanoribbons[J]. Chin. Phys. Lett., 2010, 27(7): 026803
[12] PAN Li-Jun, CHEN Wei-Guang, ZHANG Rui-Qin, HU Xing, JIA Yu. Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes: A First-Principles Study[J]. Chin. Phys. Lett., 2010, 27(7): 026803
[13] XU Yue-Hua, JIA Yong-Lei, ZHOU Jian, DONG Jin-Ming. Infrared Absorption Spectra of Undoped and Doped Few-Layer Graphenes[J]. Chin. Phys. Lett., 2010, 27(5): 026803
[14] HAN Mei, ZHANG Yong, ZHENG Hong-Bo. Effect of Uniaxial Strain on Band Gap of Armchair-Edge Graphene Nanoribbons[J]. Chin. Phys. Lett., 2010, 27(3): 026803
[15] SHAO Jia-Feng, A. G. U. Perera, P. V. V. Jayaweera, HE De-Yan. Low-Cost UV-IR Dual Band Detector Using Nonporous ZnO Film Sensitized by PbS Quantum Dots[J]. Chin. Phys. Lett., 2010, 27(2): 026803
Viewed
Full text


Abstract