Stability of Li-carbon materials: a molecular modeling study

Dan V. Nicolau

doi:10.1117/12.547629

29 March 2004 Stability of Li-carbon materials: a molecular modeling study

Dan V. Nicolau

Proceedings Volume 5275, BioMEMS and Nanotechnology; (2004) https://doi.org/10.1117/12.547629
Event: Microelectronics, MEMS, and Nanotechnology, 2003, Perth, Australia

Abstract

Materials with exceptionally high content of carbon are used in technologies with various degrees of added value, from quasi-amorphous materials for carbon electrodes used in e.g. lithium batteries to highly-organized materials comprising e.g. nanotubes and fullerenes. The present study aims to test the feasibility of predicting the properties of carbon based materials using (i) molecular modeling and simulation techniques for prediction of compositional stability; and (ii) experimental data regarding materials used for lithium batteries as validation data. It has been found that a higher H/C atomic ratio has a complex influence on lithium uptake. The decrease of the number of the aromatic rings will limit the number of lithium ions allowed in the pore and the increase in pore flexibility will induce a more energetically favorable mechanism for lithium ions uptake (folding/house-of-cards formation against pore expansion).

Citation Download Citation

Dan V. Nicolau "Stability of Li-carbon materials: a molecular modeling study", Proc. SPIE 5275, BioMEMS and Nanotechnology, (29 March 2004); https://doi.org/10.1117/12.547629

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