INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Computer modeling of materials for Li-ion battery anodes.
Autor/es:
E.P.M. LEIVA, M. OTERO, C.B. ROBLEDO, L. REINAUDI, G.L. LUQUE, O.R. CÁMARA, M.I. ROJAS
Lugar:
Lausanne
Reunión:
Congreso; 65th Meeting of the International Society of Electrochemistry; 2014
Institución organizadora:
International Society of Electrochemistry
Resumen:
Nowadays, rechargeable lithium ion batteries (LIBs) are promising means for storing energy, with numerous applications, from portable electronic devices to electric vehicles. Graphite is the material most commonly used in the manufacture of anodes for commercial batteries, because it can store Li+ ions with LiC6 stoichiometry with a maximum theoretical capacity of 372mAh /g, on the other hand, it is a low cost material with efficient performance in Li+ storage. The challenge of improving the performance of LIBs aims to increase the power density without increasing its weight, achieving greater autonomy, safety and durability. Therefore, there are numerous scientific and technological studies to develop new materials for anodes. Recently, oxidized graphene nanoribbons have been synthesized from the unzipping of multi-wall carbon nanotubes1,2, this item exceeds the storage capacity of lithium ions to other carbonaceous materials. Other promising material that has been synthesized is a new structure of titanium dioxide with promising lithium storage capacity3,4. The improvement made by carbon nanostructures is due to the formation of additional sites (due to the functional groups) that can store more Li+ ions. For example, the capacity of graphene nanoribbons is 460mAh/g for 100 cycles of work and allow a reversible capacity of 794 ~ 1054mAh/g with an initial capacity of 1400mAh/g and a reversible capacity of 800 mAh/g, something similar happens with graphite oxide. In the present talk, we present results from first principles calculations for lithium reversible intercalation mechanism in nanoribbon oxides, graphite oxide and titanium dioxide. The properties analyzed are the intercalation potential, lithium storage capacity and conductance. The theoretical advances in understanding the mechanism of adsorption/desorption of Li+ for new materials are critical to increase performance and know the limitations of batteries.