Yb-Decorated Carbon Nanotubes As a Potential Capacity Hydrogen Storage Medium

Hong-Wen Lei, Hong Zhang, Wei-Dong Wu

College of Physical Science and Technology, Sichuan University, Chengdu 610065, China.
Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
Science and Technology on Plasma physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China.

DOI: 10.4236/mnsms.2013.31B003                

Abstract

We report a first-principles study, which demonstrates that a single Yb atom coated on a single-walled nanotube (SWNT), B atom doped CNT and N atom doped CNT binds up to six hydrogen molecules. At high Yb coverage we show that a SWNT can strongly adsorb up to 3.18 wt% hydrogen. Yb-4f electrons have no contribution on the adsorp-tion of hydrogen molecules in Yb doped CNT. The charge analysis results show that 4f electrons remain in Yb. These results promote our fundamental understanding of dissociative adsorption of hydrogen in RE atom doped carbon nano-structures.

Keywords

Hydrogen Adsorption; Carbon Nanotubes; Density of States

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1]	National Institute for Materials Science (NIMS), Presi-dent’s Office, Planning Division. Materials Outlook for Energy and Environment; National Institute for Materials Science (NIMS): Japan, p 64, 2008.
[2]	McAfee JL, Poirier B, J Chem Phys 130:064701, 2009.
[3]	Yoon M, Yang SY, Hicke C, Wang E, Geohegan D, Zhang ZY, Phys Revs Lett 100:206806, 2008.
[4]	Dillon AC, Jones KM, Bekkedahl TA, Kiang CH, Bethune DS, and Heben MJ, Nature (London) 386:377, 1997.
[5]	Rosi NL, Eckert J, Eddaoudi M, Vodak DT, Kim J, Keeffe MO, Yaghi M, Science 300: 1127,2003.
[6]	Kaye SS, Long JR, J Am Chem Soc 127:6506, 2005.
[7]	Lee H, Ihm J, Cohen ML, Louie SG, Phys Rev B 80:115412, 2009.
[8]	Ye Y, Ahn CC, Witham C, Fultz B, Liu J, Rinzler AG, Colbert D, Smith KA, Smalley RE, Appl Phys Lett 74:2307,1999.
[9]	Liu W, Zhao YH, Li Y, Jiang Q, Lavernia EG, J Phys Chem C 113:2028,2009.
[10]	Chandrakumar KRS, Ghosh SK, Nano Lett 8:13, 2008.
[11]	Sun Q, Jena P, Wang Q, Marguez M, J Am Chem Soc 128:9741, 2006.
[12]	Kim YH, Zhao Y, Williamson A, Heben MJ, Zhang SB, Phys Rev Lett 96:016102, 2006.
[13]	Park N, Hong S, Kim G, Jhi SH, J Am Chem Soc 129:8999, 2007.
[14]	Dag S, Ozturk Y, Ciraci S, Yildirim T, Phys Rev Lett 94:155504,2005.
[15]	Yildirim T, Ciraci S, Phys Rev Lett 94:175501, 2005.
[16]	Lee H, Choi WI, Ihm J, Phys Rev Lett. 97:056104, 2007.
[17]	Zhang ZW, Li JC, Jiang Q, J Phys Chem C 114:7733, 2010.
[18]	Delley B, J Chem Phys 92:508, 1990.
[19]	Delley B, J Chem Phys 113:7756, 2003.
[20]	Wang XX, Li XY, Li HN, Phys Lett A 372:6677, 2008.
[21]	Perdew JP, Burke K, Ern-zerhof M, Phys Rev Lett 77:3865, 1996.
[22]	Monkhorst HJ, Pack JD, Phys Rev B 13:5188, 1976.
[23]	Gao Y, Zeng XC, J Phys: Condens Matter 19:386220, 2007.
[24]	Cobian M, Iniguez J, J Phys: Condens Mat-ter 20: 285212, 2008.
[25]	Henwood D, Carey JD, Phys Rev B 75:245413, 2007.
[26]	Ferre-Vilaplana A, J Chem Phys 122:104709, 2005.
[27]	Wu XJ, Gao, Y, Zeng XC, J Phys Chem C 112: 8458, 2008.
[28]	Hirano K, Kado-no J, Yamamoto S, Tanabe T, Miyake H, J Alloy Compd 408-412:351, 2006.
[29]	Yoshihiro N, Kadono J, Nishi-uchi S, Yamamoto S, Tanabe T, Miyake H, J Alloy Compd 408–412:355, 2006