Many properties of potential new cathode materials for Li ion batteries can be predicted or estimated prior to synthesis via the use of ab initio calculations based on density functional theory, DFT.
A. Jain, S.P. Ong, G. Hautier, W. Chen, W.D. Richards, S. Dacek, et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Mater. 1 (2013) 011002
Such calculations performed in the Materials Project have successfully predicted the voltage curves exhibited by new cathode materials, trends in rate capability, safety with respect to oxygen release, and stability and mechanical volume change upon cycling. One advantage of the computational technique used for the materials project is that it easily applies across thousands of hypothetical electrode compounds to “pre-screen” them before experimental follow-up. For example, previous work on the materials project by the Ceder group at MIT computationally screened tens of thousands of electrode candidates to produce novel, experimentally-confirmed cathode materials. The information from such computational screening studies is now being made available online, free of charge to all researchers. One such effort is the Materials Project, where one can currently explore properties for over 1,400 Li ion insertion cathodes and over 16,000 conversion electrodes.