Computer modeling of carbon-based materials for hydrogen storage and Li-ion batteries

EZEQUIEL PEDRO MARCOS LEIVA; GERMÁN SOLDANO; AGUSTÍN SIGAL; MARIANA ISABEL ROJAS; GUILLERMINA LETICIA LUQUE; CARLA BELÉN ROBLEDO; ARNALDO VISINTÍN

Querétaro

Congreso; 64th Meeting of the International Society of Electrochemistry; 2013

International Society of Electrochemistry

Computer modeling of carbon-based materials for hydrogen storage and Li-ion batteries    E.P.M. Leiva, G. Soldano, A. Sigal, M.I. Rojas, G. Luque,  C. Robledo, A. Visintín INFIQC, Depto. de Matemática y Física, Fac. de Ciencias Químicas, Universidad Nacional de Córdoba, Argentina. INIFTA-CONICET, Diag. 113 y 64, 1900, La Plata, Argentina e-mail: eleiva@fcq.unc.edu.ar       Besides providing the support for the essential constituents of life, the flexibility of carbon as an element has made of it the basis for innumerable applications. Materials for hydrogen storage and electrodes of Li-ion batteries are not an exception. In the first case, although pure-carbon structures have not shown a proved activity with these purposes, there is in the literature abundant theoretical evidence that carbon, combined with other elements could provide an efficient and unexpensive hydrogen storage medium. However, the promising theoretical expectations have not been matched by the experimental counterpart.  In the second case, the reversible electrochemical intercalation of lithium in graphite opened in the 80s the way to the most commonly used anode in commercial lithium ion batteries. Recently, it has been found that  oxidized graphene nanoribbons, as obtained by unzipping pristine multiwalled carbon nanotubes, outperform the Li ion storage capacity of other  related materials, like carbon nanotubes . Up to date, this system has received relatively little attention in the theoretical field 1,2.  The purpose of the present talk is twofold: On one side, we discuss on the application of first-principles calculations to analyze hydrogen storage in graphenic nanostructures modified by metal adatoms, and analyze some of the reasons why experiments may not match the theoretical expectations. On the other side, we analyze the structure and stability of oxidized graphenic nanostructures and their ability to store Li-ions, in comparison with pure graphitic structures.   References 1)T. Bhardwaj, A. Antic, B.Pavan, V. Barone,  B. D. Fahlman, J. Am. Chem. Soc. 2010, 132, 12556?12558 2)M. E. Stournara, V. B. Shenoy, Journal of Power Sources 2011, 196, 5697?5703