| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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A Potential Hydrogen-Storage Media: C2H4 and C5H5 Molecules Doped with Rare Earth Atoms |
| LEI Hong-Wen1,3, ZHANG Hong1,2**, GONG Min2, WU Wei-Dong3 |
1Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
2College of Physical Science and Technology, Sichuan University, Chengdu 610065
3Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900
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| Cite this article: |
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LEI Hong-Wen, ZHANG Hong, GONG Min et al 2012 Chin. Phys. Lett. 29 126801 |
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Abstract Using first-principles calculations, we predict that a single C2H4 or C5H5 molecule can form a stable complex with two rare earth metals such as La, Eu, and Ho. The La2C2H4 complex then absorbs up to sixteen hydrogen molecules, reaching a gravimetric storage capacity of 9.5wt% by adding a rare-earth metal atom, The results show that Eu-4f electrons have little impact on the hydrogen adsorption. The nature of bonding between Eu and H2 is due to the hybridization of Eu-5d with the H-1s orbital.
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Received: 14 June 2012
Published: 04 March 2013
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| PACS: |
68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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73.20.At
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(Surface states, band structure, electron density of states)
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84.60.Ve
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(Energy storage systems, including capacitor banks)
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[1] Kratschmer W, Fostiropoulous K and Hufman D R 1990 Chem. Phys. Lett. 170 167
[2] Mina Y, Yang S Y, Hicke C, Wang E, Geohegan D and Zhang Z Y 2008 Phys. Rev. Lett. 100 206806
[3] Yu L M, Shi G S, Wang Z G, Ji G F and Lu Z P 2009 Chin. Phys. Lett. 26 086804
[4] Pupysheva O V, Farajian A A and Yakobson B I 2008 Nano Lett. 8 767
[5] Sun Q, Jena P, Wang Q and Marquez M 2006 J. Am. Chem. Soc. 128 9741
[6] Sun Q, Wang Q, Jena P and Kawazoe Y 2005 J. Am. Chem. Soc. 127 14582
[7] Naghshineh N and Hashemianzadeh M 2009 Int. J. Hydrog. Energy 34 2319
[8] Coontz R and Hanson B 2004 Science 305 957
[9] Crabtree G W, Dresselhaus M S and Buchanan M V 2004 Phys. Today 57 39
[10] Zuttel A 2003 Mater. Today 6 24
[11] Lee H, Choi W I and Ihm J 2006 Phys. Rev. Lett. 97 056104
[12] Mingos D M P 2001 J. Organomet. Chem. 635 1
[13] Liu C S and Zeng Z 2009 Phys. Rev. B 79 245419
[14] Zhao Y F, Kim Y H, Dillon A C, Heben M J and Zhang S B 2005 Phys. Rev. Lett. 94 155504
[15] Durgun E, Ciraci S, Zhou W and Yildirim T 2006 Phys. Rev. Lett. 97 226102
[16] Zhou W, Yildirim T, Durgun E and Ciraci S 2007 Phys. Rev. B 76 085434
[17] Wang X X, Li H N and Yao C H 2010 Chin. Phys. Lett. 27 026803
[18] Zhang Z W, Li J C and Jiang Q 2010 J. Phys. Chem. C 114 7733
[19] Delley B 1990 J. Chem. Phys. 92 508
[20] Zhu L, Yao K L and Liu Z L 2007 Solid State Commun. 141 628
[21] Hazra A and Nooijena M 2005 J. Chem. Phys. 122 204327
[22] Lide D R 1994 Handbook of Chemistry and Physics 75 edn (New York: Academic)
[23] Manolopoulos D E, May J C and Down S E 1991 Chem. Phys. Lett. 181 105 |
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