INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Hydrogen Storage Optimization on Nanoporous Carbonaceous Material: A Theoretical Study
Autor/es:
AGUSTÍN SIGAL; MARCOS A. VILLARREAL; MARIANA ISABEL ROJAS; EZEQUIEL PEDRO MARCOS LEIVA
Lugar:
Washington
Reunión:
Congreso; 11th Spring Meeting; 2012
Institución organizadora:
International Society of Electrochemistry
Resumen:
Hydrogen Storage Optimization on Nanoporous Carbonaceous Material: A Theoretical Study   A. Sigal1, M.A.Villarreal2, M.I. Rojas2, E.P.M. Leiva2 1Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Córdoba, Argentina. 2INFIQC, Departamento de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Córdoba, Argentina. e-mail: eleiva@fcq.unc.edu.ar   Carbonaceous compounds are promising materials for gas storage, as they have large surface area. In the case of hydrogen, this property is of particular interest, since it is the optimum fuel in an economy based on renewable resources [1]. The use of hydrogen as fuel requires the improvement of the tanks on board the vehicle, so that with moderate pressure with a range of 500 Km, with a storage capacity of 6.5% by weight, not occupying a ridiculously large volume, are lightweight, inexpensive, and stable under operating conditions and support a large number of cycles of loading and unloading. Carbonaceous materials have low storage capacity of hydrogen at room temperature and it does not meet the requirements. In recent years many theoretical studies were made of carbonaceous materials decorated with metals to improve their performance. From the theoretical perspective, it showed how promising this kind of hybrid materials, but the experiments did not accompany these predictions. We found that because the oxygen acts as interfering in the process of storage, oxidizing the metal decorated or by a chemical adsorption leading to a blockage of the site [1-3]. Given the larger dynamic radius of the oxygen molecule as compared with the hydrogen, it is possible to avoid the oxygen access to the binding site by optimizing the pore size of carbonaceous materials [5]. The calculation were performed by means of a molecular dynamics model using GROMACS package with Lennard-Jones potential at room temperature and mixtures of gases (hydrogen, oxygen) to a pressure of 200 bar.   [1] W. C. Xu, K. Takahashi, Y. Matsuo, Y. Hattori, M. Kumagai, S. Ishiyama, K. Kaneko, S. Iijima, Int. J. of Hydrogen Energy 32 2504-2512 (2007). [2] M.I. Rojas, E.P.M. Leiva, Physical Review B 76 (15) 155415 (2007). [3] A. Sigal, M.I. Rojas, E.P.M. Leiva, Int. J. of Hydrogen Energy 36 3537-3546 (2011). [4] A. Sigal, M.I. Rojas, E.P.M. Leiva, Physical Review Letter 107 158701 (2011). [5] B. Kim, S. Park, Inter. J. of Hydrogen Energy 36 (2011) 648-653.