Many technological devices of daily use have Complex metal oxides (CMO) as one of the main components in their Li-ion batteries. There is no protocol, at the international level, for the proper disposal or recycling of these components. The environmental impact, specifically the fate and toxicity, of CMOs has not been well studied, and preliminary studies indicate that they could have potentially adverse effects towards a range of organisms, including humans. The release of the metals in their cationic form into aqueous media is one of the key aspects to understand the surface transformations of CMOs and predict their potential environmental impact. In the present work, we employ a Density Functional Theory and thermodynamics model to study the release of metal cations from the surface of LiCoPO4, a promising cathode material for Li-ion batteries.

DFT + thermodynamics analysis of cation release from complex metal oxides: LiCoPO4 (001) surface transformation

2019 Spring National Meeting

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