Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2: Insights from First-Principles
Blake G. Hudson,
Diamond T. Jones,
Victoria M. Rivera Bustillo
et al.
Abstract:The transformations of complex metal oxides in aqueous
settings
must be studied to form a chemical understanding of how technologically
relevant nanomaterials impact the environment upon disposal. Owing
to the inherent heterogeneity and structural complexity of the ternary
intercalation material Li(Ni
x
Mn
y
Co1‑x‑y)O2 (NMC), the mechanisms of chemical processes at the
solid–water interface are challenging to model. Here, density
functional theory (DFT) + solvent ion methodology is used to study
the energeti… Show more
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