Batteries with high theoretical energy densities

Exploring alternative rechargeable batteries with energy densities above state-of-the-art lithium-ion batteries is the critical challenge for both academia and industry. Herein, thermodynamic calculations are performed to obtain: 1) theoretical energy densities (based on the cathode and anode active materials) of 1683 kinds of batteries of conversion reaction chemistry using Li, Na, K, Mg, Al, and Zn as the anodes; and 2) electromotive force (EMF, also known as thermodynamic equilibrium voltage) of these batteries. Among these batteries, theoretical energy density above 1000 ​Wh kg−1, 800 ​Wh L−1 and EMF over 1.50 ​V are taken as the screening criteria to reveal significant battery systems. In addition, hazard and cost issues are examined. Ultimately, there are 51 kinds of batteries satisfying the screening criteria, including O2/Li, O2/Al, O2/Mg, H2O/Li, CO2/Li, S/Li, CO2/Al, H2O/Al batteries. Moreover, practical energy densities of the cells are estimated using a solid-state pouch cell with electrolyte of PEO/LiTFSI. Knowing the batteries with high energy densities will guide the research and development on the next-generation energy storage.