MSCE  Vol.3 No.12 , December 2015
First Principles DFT Study of Hydrogen Storage on Graphene with La Decoration
ABSTRACT
The properties of hydrogen storage on graphene with La decoration are investigated using a first-principles plane-wave pseudopotential method based on the density functional theory in this paper. The clustering problem of La decorated graphene is considered and B doping can solve it effectively in theory. We obtain the stable geometrical configuration of the modified system and the properties of hydrogen storage are excellent. It can absorb up to 6 H2 molecules with an average adsorption energy range of 0.529 to 0.655 eV/H2, which meets the ideal range between the physisorbed and chemisorbed states for hydrogen storage. Furthermore, it is proved that the existence of La atom alters the charge distribution of H2 molecules and graphene sheet based on the calculation and analysis about the electronic density of states and charge density difference of the modified system. La atom interacts with hydrogen molecules through Kubas interaction. Thereby, it improves the performance of graphene sheet for hydrogen storage. The modified system exhibits the excellent potential to become one of the most suitable candidates for hydrogen storage medium at near ambient conditions with molecule state.

Cite this paper
Li, Y. , Mi, Y. and Sun, G. (2015) First Principles DFT Study of Hydrogen Storage on Graphene with La Decoration. Journal of Materials Science and Chemical Engineering, 3, 87-94. doi: 10.4236/msce.2015.312013.
References
[1]   Schlapbach, L. and Züttel, A. (2001) Hydrogen-Storage Materials for Mobile Applications. Nature, 414, 353-358.
http://dx.doi.org/10.1038/35104634

[2]   Tollefson, J. (2010) Hydrogen Vehicles: Fuel of the Future. Nature, 464, 1262-1264.
http://dx.doi.org/10.1038/4641262a

[3]   Marban, G. and Vales-Solis, T. (2007) Towards the Hydrogen Economy? International Journal of Hydrogen Energy, 32, 1625-1637.
http://dx.doi.org/10.1016/j.ijhydene.2006.12.017

[4]   Miwa, R.H., Martins, T.B. and Fazzio, A. (2008) Hydrogen Adsorption on Boron Doped Graphene: An ab initio Study. Nanotechnology, 19, Article ID: 155708.
http://dx.doi.org/10.1088/0957-4484/19/15/155708

[5]   Jena, P. (2011) Materials for Hydrogen Storage: Past, Present, and Future. Journal of Physical Chemistry Letters, 2, 206-211.
http://dx.doi.org/10.1021/jz1015372

[6]   US Department of Energy’s Energy Efficiency and Renewable Energy Website.
http://www.hydrogen.energy.gov/annual_progress14_storage.html#c

[7]   Yoon, M., Yang, S., Hicke, C., Wang, E., Geohegan, D. and Zhang, Z. (2008) Calcium as the Superior Coating Metal in Functionalization of Carbon Fullerenes for High-Capacity Hydrogen Storage. Physical Review Letters, 100, Article ID: 206806.
http://dx.doi.org/10.1103/physrevlett.100.206806

[8]   Ao, Z., Dou, S., Xu, Z., Jiang, Q. and Wang, G. (2014) Hydrogen Storage in Porous Graphene with Al Decoration. International Journal of Hydrogen Energy, 39, 16244-16251.
http://dx.doi.org/10.1016/j.ijhydene.2014.01.044

[9]   Schuth, F., Bogdanovic, B. and Felderhoff, M. (2004) Light Metal Hydrides and Complex Hydrides for Hydrogen Storage. Chemical Communications, 20, 2249-2258.
http://dx.doi.org/10.1039/b406522k

[10]   Fukuzumi, S. and Suenobu, T. (2013) Hydrogen Storage and Evolution Catalysed by Metal Hydride Complexes. Dalton Transactions, 42, 18-28.
http://dx.doi.org/10.1039/C2DT31823G

[11]   Yildirim, T. and Ciraci, S. (2005) Titanium-Decorated Carbon Nanotubes as a Potential High-Capacity Hydrogen Storage Medium. Physical Review Letters, 94, Article ID: 175501.
http://dx.doi.org/10.1103/PhysRevLett.94.175501

[12]   Shalabi, A.S., Taha, H.O., Soliman, K.A. and Abeld, A.S. (2014) Hydrogen Storage Reactions on Titanium Decorated Carbon Nanocones Theoretical Study. Journal of Power Sources, 271, 32-41.
http://dx.doi.org/10.1016/j.jpowsour.2014.07.158

[13]   Ataca, C., Aktürk, E. and Ciraci, S. (2009) Hydrogen Storage of Calcium Atoms Adsorbed on Graphene: First-Principles Plane Wave Calculations. Physical Review B, 79, Article ID: 041406.
http://dx.doi.org/10.1103/PhysRevB.79.041406

[14]   Stankovich, S., Dikin, D.A., Dommett, G.H.B, Kohlhaas, K.M., Zimney, E.J., Stach, E.A., Piner, R.D., Nguyen, S.T. and Ruoff, R.S. (2006) Graphene-Based Composite Materials. Nature, 442, 282-286.
http://dx.doi.org/10.1038/nature04969

[15]   Panella, B., Hirscher, M. and Roth, S. (2005) Hydrogen Adsorption in Different Carbon Nanostructures. Carbon, 43, 2209-2214.
http://dx.doi.org/10.1016/j.carbon.2005.03.037

[16]   Ritschel, M., Uhlemann, M., Gutfleisch, O., Leonhardt, A., Graff, A., Taäschner, C. and Fink, J. (2002) Hydrogen Storage in Different Carbon Nanostructures. Applied Physics Letters, 80, 2985-2987.
http://dx.doi.org/10.1063/1.1469680

[17]   Patchkovskii, S., Tse, J.S., Yurchenko, S.N., Zhechkov, L., Heine, T. and Seifert, G. (2005) Graphene Nanostructures as Tunable Storage Media for Molecular Hydrogen. Proceedings of the National Academy of Sciences of the United States of America, 102, 10439-10444.
http://dx.doi.org/10.1073/pnas.0501030102

[18]   Bhattacharya, A., Bhattacharya, S., Majumder, C. and Das, G. (2010) Transition-Metal Decoration Enhanced Room-Temperature Hydrogen Storage in a Defect-Modulated Graphene Sheet. Journal of Physical Chemistry C, 114, 10297-10301.
http://dx.doi.org/10.1021/jp100230c

[19]   Chu, S., Hu, L., Hu, X., Yang, M. and Deng, J. (2011) Titanium-Embedded Graphene as High-Capacity Hydrogen-Storage Media. International Journal of Hydrogen Energy, 36, 12324-12328.
http://dx.doi.org/10.1016/j.ijhydene.2011.07.015

[20]   Gaboardi, M., Bliersbach, A., Bertoni, G., Aramini, M., Vlahopoulou, G., Pontiroli, D., Mauron, P., Magnani, G., Salviati, G. and Züttel, A. (2014) Decoration of Graphene with Nickel Nanoparticles: Study of the Interaction with Hydrogen. Journal of Materials Chemistry A, 2, 1039-1046.
http://dx.doi.org/10.1039/C3TA14127F

[21]   López-Corral, I., Germán, E.A., Juan, A., Volpe, M.A.A. and Brizuela, G.P. (2011) DFT Study of Hydrogen Adsorption on Palladium Decorated Graphene. Journal of Physical Chemistry C, 115, 4315-4323.
http://dx.doi.org/10.1021/jp110067w

[22]   Kubas, G.J. (1988) Molecular Hydrogen Complexes: Coordination of a σ Bond to Transition Metals. Accounts of Chemical Research, 21, 120-128.
http://dx.doi.org/10.1021/ar00147a005

[23]   Durgun, E., Ciraci, S., Zhou, W. and Yildirim, T. (2006) Transition-Metal-Ethylene Complexes as High-Capacity Hydrogen-Storage Media. Physical Review Letters, 97, Article ID: 226102.
http://dx.doi.org/10.1103/PhysRevLett.97.226102

[24]   Sun, Q., Wang, Q., Jena, P. and Kawazoe, Y. (2005) Clustering of Ti on a C60 Surface and Its Effect on Hydrogen Storage. Journal of the American Chemical Society, 127, 14582-14583.
http://dx.doi.org/10.1021/ja0550125

[25]   Beheshti, E., Nojeh, A. and Servati, P. (2011) A First-Principles Study of Calcium-Decorated, Boron-Doped Graphene for High Capacity Hydrogen Storage. Carbon, 49, 1561-1567.
http://dx.doi.org/10.1016/j.carbon.2010.12.023

[26]   Nachimuthu, S., Lai, P.J. and Jiang, J.C. (2014) Efficient Hydrogen Storage in Boron Doped Graphene Decorated by Transition Metals—A First-Principles Study. Carbon, 73, 132-140.
http://dx.doi.org/10.1016/j.carbon.2014.02.048

[27]   Shirasaki, T., Derré, A., Ménétrier, M., Tressaud, A. and Flandrois, S. (2000) Synthesis and Characterization of Boron-Substituted Carbons. Carbon, 38, 1461-1467.
http://dx.doi.org/10.1016/S0008-6223(99)00279-1

[28]   Chung, T.M., Jeong, Y., Chen, Q., Kleinhammes, A. and Wu, Y. (2008) Synthesis of Microporous Boron-Substituted Carbon (B/C) Materials Using Polymeric Precursors for Hydrogen Physisorption. Journal of the American Chemical Society, 130, 6668-6669.
http://dx.doi.org/10.1021/ja800071y

[29]   Kresse, G. and Hafner, J. (1993) Ab Initio Molecular Dynamics for Open-Shell Transition Metals. Physical Review B, 48, 13115-13118.
http://dx.doi.org/10.1103/PhysRevB.48.13115

[30]   Kresse, G. and Furthmüller, J. (1996) Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Computational Materials Science, 6, 15-50.
http://dx.doi.org/10.1016/0927-0256(96)00008-0

[31]   Kresse, G. and Furthmüller, J. (1996) Efficient Iterative Schemes for Ab initio Total-Energy Calculations Using a Plane-Wave Basis Set. Physical Review B, 54, 11169-11186.
http://dx.doi.org/10.1103/PhysRevB.54.11169

[32]   Cohen, A.J., Mori-Sánchez, P. and Yang, W. (2008) Insights into Current Limitations of Density Functional Theory. Science, 321, 792-794.
http://dx.doi.org/10.1126/science.1158722

[33]   Khantha, M., Cordero, N., Molina, L., Alonso, J. and Girifalco, L. (2004) Interaction of Lithium with Graphene: An Ab initio Study. Physical Review B, 70, Article ID: 125422.
http://dx.doi.org/10.1103/PhysRevB.70.125422

[34]   Lee, K., Murray, é.D., Kong, L., Lundqvist, B.I. and Langreth, D.C. (2010) Higher-Accuracy van der Waals Density Functional. Physical Review B, 82, Article ID: 081101.
http://dx.doi.org/10.1103/PhysRevB.82.081101

[35]   Perdew, J.P. and Zunger, A. (1981) Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems. Physical Review B, 23, 5048-5079.
http://dx.doi.org/10.1103/PhysRevB.23.5048

[36]   Okamoto, Y. and Miyamoto, Y. (2001) Ab initio Investigation of Physisorption of Molecular Hydrogen on Planar and Curved Graphenes. Journal of Physical Chemistry B, 105, 3470-3474.
http://dx.doi.org/10.1021/jp003435h

[37]   Ao, Z., Jiang, Q., Zhang, R., Tan, T. and Li, S. (2009) Al Doped Graphene: A Promising Material for Hydrogen Storage at Room Temperature. Journal of Applied Physics, 105, Article ID: 074307.
http://dx.doi.org/10.1063/1.3103327

[38]   Leenaerts, O., Partoens, B. and Peeters, F. (2008) Adsorption of H2O, NH3, CO, NO2, and NO on Graphene: A First-Principles Study. Physical Review B, 77, Article ID: 125416.
http://dx.doi.org/10.1103/PhysRevB.77.125416

[39]   Cabria, I., López, M. and Alonso, J. (2008) Hydrogen Storage in Pure and Li-Doped Carbon Nanopores: Combined Effects of Concavity and Doping. Journal of Chemical Physics, 128, Article ID: 144704.
http://dx.doi.org/10.1063/1.2900964

[40]   Monkhorst, H.J. and Pack, J.D. (1976) Special Points for Brillouin-Zone Integrations. Physical Review B, 13, 5188-5192.
http://dx.doi.org/10.1103/PhysRevB.13.5188

[41]   Chakraborty, B., Modak, P. and Banerjee, S. (2012) Hydrogen Storage in Yttrium-Decorated Single Walled Carbon Nanotube. Journal of Physical Chemistry C, 116, 22502-22508.
http://dx.doi.org/10.1021/jp3036296

[42]   Fair, K.M., Cui, X.Y. and Li, L. (2013) Hydrogen Adsorption Capacity of Adatoms on Double Carbon Vacancies of Graphene: A Trend Study from First Principles. Physical Review B, 87, Article ID: 014102.
http://dx.doi.org/10.1103/PhysRevB.87.014102

[43]   Liu, X., Wang, C.Z., Yao, Y.X., Lu, W.C., Hupalo, M., Tringides, M.C. and Ho, K.M. (2011) Bonding and Charge Transfer by Metal Adatom Adsorption on Graphene. Physical Review B, 83, Article ID: 235411.
http://dx.doi.org/10.1103/PhysRevB.83.235411

[44]   Froudakis, G.E. (2001) Why Alkali-Metal-Doped Carbon Nanotubes Possess High Hydrogen Uptake. Nano Letters, 1, 531-533.
http://dx.doi.org/10.1021/nl0155983

[45]   Kubas, G.J. (2007) Fundamentals of H2 Binding and Reactivity on Transition Metals Underlying Hydrogenase Function and H2 Production and Storage. Chemical Reviews, 107, 4152-4205.
http://dx.doi.org/10.1021/cr050197j

 
 
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