INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Computer modelling of carbon-based materials for hydrogen storage and Li-ion batteries
Autor/es:
E.P.M. LEIVA, C. ROBLEDO, M.I. ROJAS, A. SIGAL, G. LUQUE, A. VISINTÍN
Reunión:
Congreso; 64th Meeting of the International Society of Electrochemistry; 2013
Resumen:
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 . 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