First Principles Search for Dual-Functioning Electrode/Electrocatalyst Materials for Li-O2 Cells

By combining functionalities of Li-ion and Li-O₂ chemistries in a single cell, it may be possible to significantly improve battery capacity. Recent work by Trahey et. al.^[1] has demonstrated a new class of dual-functioning electrocatalyst/electrode for Li-O₂ cells based on Li₅FeO₄. We have used DFT to systematically explore other reactions of this kind with the aim of guiding future experimental studies. We utilized the Open Quantum Mechanical Database (OQMD) to screen for other reactions similar to that of Li₅FeO₄. From an initial set of hundreds of reactions, we created a series of constraints and reduced this list to a handful of compositions which are most likely to produce batteries with desirable performance.  The results of this study will be discussed in this presentation.

Reference

1. L. Trahey, C. S. Johnson, J. T. Vaughey, S.-H. Kang, L. J. Hardwick, S. A. Freunberger, P. G. Bruce, and M. M. Thackeray, Electrochem.Solid-State Lett., 14(5), A64-A66 (2011).