Engineered nanomaterials are a route to chemical innovation that have enhanced the capabilities of communication devices, made energy harvesting and subsequent energy storage possible, and improved global human health, effectively changing the way that we live. While nanomaterials have been well-characterized in laboratory environments, what warrants investigation is how they interact at the nano-bio interface when they are exposed to the environment. Recent experimental studies have demonstrated that the complex metal oxides that are found in the cathode material of Li-ion batteries have a negative biological impact, and that the primary mode of interaction with biological systems was through cathode material dissolution. In this talk we use a Hess's Law approach that combines DFT-computed total energies with experimentally known reactions conditions to elucidate the mechanisms that govern complex metal oxide dissolution trends of the cathode material Li(Ni1/3Mn1/3Co1/3)O2. We find that the trends in dissolution are dependent upon the surface terminations of the material and then use this information to inform the next generation of materials that will be benign by design.

Thermodynamics of complex metal oxide dissolution

255th National Meeting (2018)

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