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

E.P.M. LEIVA; GERMAN SOLDANO; A. SIGAL; M.I. ROJAS; G. LUQUE; C. ROBLEDO; A. VISINTÍN

Santiago de Queretaro

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

International Society of Electrochemistry

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 .