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The Energetics of Hydrogen Adsorbed in Nanoporous Silicon. An ab initio Simulational Study

Published online by Cambridge University Press:  26 February 2011

Ariel A. Valladares ,
Alexander Valladares ,
R. M. Valladares  and
A. G. Calles
Ariel A. Valladares
Affiliation:
valladar@servidor.unam.mx, IIM-UNAM, Condensed Matter, Circuito Exterior, Ciudad Universitaria, Mexico D.F., N/A, Mexico, +52 5622 4636, +52 5622 4636
Alexander Valladares
Affiliation:
avalladarm@servidor.unam.mx, Facultad de Ciencias, UNAM, Physics Department, Apartado Postal 70-542, Mexico, D.F., 04510, Mexico
R. M. Valladares
Affiliation:
renela6@yahoo.com, Facultad de Ciencias, UNAM, Physics Department, Apartado Postal 70-542, Mexico, D.F., 04510, Mexico
A. G. Calles
Affiliation:
calles@servidor.unam.mx, Facultad de Ciencias, UNAM, Physics Department, Apartado Postal 70-542, Mexico, D.F., 04510, Mexico
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Abstract

Porous silicon may be an interesting alternative to store hydrogen. Unlike carbon, its bonding multiplicity is limited, and because of this, the probability of having more dangling bonds on the pore surface is larger than in carbon. Using nanoporous silicon periodic supercells with 216 atoms and 50 % porosity, constructed with a novel ab initio approach devised by us, the dangling bonds of the silicon atoms were first saturated with hydrogen, then relaxed and its total energy calculated. Next the same number of hydrogen atoms was placed within the pore in the pure silicon supercell, then the sample relaxed, and finally its total energy calculated, with and without hydrogens. From these results the average energy per hydrogen atom is obtained. We compare our results to SiH bond energies and to previous results for hydrogenated carbon; conclusions are drawn concerning the possibility of using porous silicon as a fuel tank for hydrogen.

Keywords

adsorptionHporosity
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 971: Symposium Z – Hydrogen Storage Technologies , 2006 , 0971-Z07-08
Copyright
Copyright © Materials Research Society 2007

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References

REFERENCES

1. Corma, A., Díaz-Cabañas, M.J., Jordá, J.L., Martínez, C. and Moliner, M., Nature 443 (2006) 842.Google Scholar
2. Panella, B., Hirscher, M., Roth, S., Carbon 43 (2005) 2209.Google Scholar
3. Valladares, Ariel A. in: V International Workshop on Advanced Materials México-Korea, IPICYT, San Luis Potosí, SLP, México, January 24–26, 2005.Google Scholar
4. Loustau, E.R.L., Estrada, R., Valladares, Ariel A., J. Non-Cryst. Solids, 352 (2006) 1332.Google Scholar
5. Züttel, A., Mater Today 6 (2003) 24.Google Scholar
6. Schlapbach, L., Editor Hydrogen Storage Special Issue, MRS Bulletin, 27 (2002).Google Scholar
7. Patchkovskii, S., Tse, J.S., Yurchenko, S.N, Zhechkov, L., Heine, T., and Seifert, G., PNAS, 102 (2005) 10439.Google Scholar
8. Huheey, J.E., Keiter, E.A., Keiter, R.L., Inorganic Chemistry. Principles of Structure and Reactivity, HarperCollins College Publishers, Fourth edition, New York, 1993, A25.Google Scholar
9. Computer modeling of nanoporous materials: An ab initio novel approach for silicon and carbon, Valladares, Ariel A., Valladares, Alexander and Valladares, R. M., submitted for publication to the MRS proceedings of Symposium QQ, Fall meeting, 2006.Google Scholar
10. Alvarez, F., Díaz, C.C, Valladares, Ariel A. and Valladares, R.M., Phys. Rev. B 65 (2002) 113108.Google Scholar
11. FASTSTRUCTURE_SIMANN, Users Guide, Release 4.0.0, San Diego, Molecular Simulations, Inc., September 1996.Google Scholar