Li-Carboxylate Anode Structure-Property Relationships from Molecular Modeling

Stephen E. Burkhardt, Joackim Bois, Jean-Marie Tarascon, Richard G. Hennig, Héctor D. Abruña

Research output: Contribution to journalArticlepeer-review

72 Scopus citations


The full realization of a renewable energy strategy hinges upon electrical energy storage (EES). EES devices play a key role in storing energy from renewable sources (which are inherently intermittent), to efficient transmission (e.g., grid load-leveling), and finally into the electrification of transportation. Organic materials represent a promising class of electrode active materials for Li-ion and post-Li-ion batteries. Organics consist of low-cost, lightweight, widely available materials, and their properties can be rationally tuned using the well-established principles of organic chemistry. Within the class of organic EES materials, carboxylates distinguish themselves for Li-ion anode materials based on their observed thermal stability, rate capability, and high cyclability. Further, many of the carboxylates studied to date can be synthesized from renewable or waste feedstocks. This report begins with a preliminary molecular density-functional theory (DFT) study, in which the calculated molecular properties of a set of 12 known Li-ion electrode materials based on carboxylate and carbonyl redox couples are compared to literature data. Based on the agreement between theoretical and experimental data, an expanded study was undertaken to identify promising materials and establish design principles for anodes based on Li-carboxylate salts. Predictive computational studies represent an important step forward for the identification of organic anode materials. © 2012 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)132-141
Number of pages10
JournalChemistry of Materials
Issue number2
StatePublished - Jan 3 2013
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-018-02
Acknowledgements: J.B. and J.M.T. are thankful to S. Grugeon and M. Armand for useful discussions. This publication is based on work supported in part by Award No. KUS-C1-018-02, made by King Abdullah University of Science and Technology (KAUST). Computational work by R.G.H. was supported in part by the Energy Materials Center at Cornell (EMC2), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Number DE-SC0001086.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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