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Hydrogen adsorbed in ab initio computationally simulated nanoporous carbon. An energetics study

Published online by Cambridge University Press:  01 February 2011

R. M. Valladares ,
Alexander Valladares ,
A. G. Calles  and
Ariel A. Valladares
R. M. Valladares
Affiliation:
renela6@yahoo.com, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-542, Ciudad Universitaria,, Mexico D.F., 04510, Mexico
Alexander Valladares
Affiliation:
avalladarm@servidor.unam.mx, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-542,, Ciudad Universitaria, Mexico D.F., 04510, Mexico
A. G. Calles
Affiliation:
calles@servidor.unam.mx, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-542, Ciudad Universitaria, Mexico D.F., 04510, Mexico
Ariel A. Valladares
Affiliation:
valladar@servidor.unam.mx, Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-360, Ciudad Universitaria, Mexico D.F., 04510, Mexico
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Abstract

Nanoporous carbon has been considered an interesting and potentially useful material for storing hydrogen. Using nanoporous carbon periodic supercells with 216 atoms and 50 % porosity, constructed with a novel ab initio approach devised by us, the dangling bonds of the carbon atoms were first saturated with hydrogen, then relaxed and its total energy calculated with and without hydrogen. Next the same number of hydrogen atoms, in molecular form, was randomly placed within the pore of the pure carbon supercell, then the sample relaxed, and finally its total energy calculated, also with and without hydrogens. From these results the average energy per hydrogen atom is obtained for both cases. For the molecular hydrogen sample the binding energy found per hydrogen atom is 343.89 meV, which compares favourably with values reported in the literature, 300-400 meV/molecule.

Keywords

porosityChydrogenation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1042: Symposium S – Materials and Technology for Hydrogen Storage , 2007 , 1042-S03-28
Copyright
Copyright © Materials Research Society 2008

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