Stability of Li-carbon materials - a molecular modeling study

摘要

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).