An intuitive and efficient method for cell voltage prediction of lithium and sodium-ion batteries

• Published in: Nature communications Vol. 5; no. 1; p. 5559
• Main Authors: Saubanère, M., Yahia, M. Ben, Lebègue, S., Doublet, M. -L.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 24.11.2014; Nature Publishing Group
• Subjects: 639/301/299/891; 639/638/161; Condensed Matter; Humanities and Social Sciences; Materials Science; multidisciplinary; Physics; Science; Science (multidisciplinary); Theory; Voltage prediction; Li-ion battery
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/ncomms6559

The voltage delivered by rechargeable Lithium- and Sodium-ion batteries is a key parameter to qualify the device as promising for future applications. Here we report a new formulation of the cell voltage in terms of chemically intuitive quantities that can be rapidly and quantitatively evaluated from the alkaliated crystal structure with no need of first-principles calculations. The model, which is here validated on a wide series of existing cathode materials, provides new insights into the physical and chemical features of a crystal structure that influence the material potential. In particular, we show that disordered materials with cationic intermixing must exhibit higher potentials than their ordered homologues. The present method is utilizable by any solid-state chemist, is fully predictive and allows rapid assessement of material potentials, thus opening new directions for the challenging project of material design in rechargeable batteries. Cell voltage is a key indicator of battery performance, but its prediction often involves first-principles calculations. Here the authors propose a simple approach that allows rapid assessment of the cell potential as well as provides insights into factors influencing potential amplitude.