Molecular parameters controlling the energy storage capability of lithium polyaromatic hydrocarbon intercalation compounds
2004 (English)In: Journal of Power Sources, ISSN 0378-7753, Vol. 129, no 1, 29-33 p.Article in journal (Refereed) Published
One route for improving the performance of Li-based batteries is to optimize the carbon-based electrode. In order to find the best carbon-based materials, the specific roles of the molecular and solid-state contributions have to be understood. Here, the molecular contributions are analyzed. A semi-quantitative method is proposed to compare the charge storage capability of polyaromatic hydrocarbon molecules (PAHs). For planar PAHs, the ability to store electrical energy is found to be to a large extend determined by a single parameter, that is the electronic hardness (half the electronic gap) Multiplied the number of carbon atom in the molecule. A compilation of results for oligophenyls, oligoacenes and medium-size planar systems suggests trends in the dependence of the energy storage capability on the size and shape of the molecules. (C) 2003 Elsevier B.V. All rights reserved.
Place, publisher, year, edition, pages
2004. Vol. 129, no 1, 29-33 p.
lithium-ion battery, energy storage, carbon electrodes, electron affinity, density functional theory
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-46252DOI: 10.1016/j.powsour.2003.11.018OAI: oai:DiVA.org:liu-46252DiVA: diva2:267148