Forming a Chemically-Guided Basis for Cathode Materials with Reduced Biological Impact Using Combined Density Functional Theory and Thermodynamics Modeling

The demand for lithium-ion batteries (LIBs) is surging, prompting a need for computational materials science to enhance performance while addressing sustainability concerns. Cobalt use in LIB cathodes raises issues of scarcity, political instability, and associated ethical concerns. The lifecycle of LIBs results in nanoscale metal oxide transformations with unforeseen biological impacts upon improper disposal. Metal release from cathode materials in aqueous settings is also cross-cutting, with relevance in geochemistry and heterogeneous catalysis. Modeling this process benefits from a collaborative approach and integrating of theory with experiments. By adapting a combined electronic structure and thermodynamics framework, computational studies have been able to explain experimental release profiles and point to design principles. Compositional tuning of oxides, approach in a make-measure-model paradigm, brings molecular-level understanding to metal release, with impact spanning from atoms to organisms.