Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2: Insights from First-Principles

Hudson, Blake G.; Jones, Diamond T.; Rivera Bustillo, Victoria M.; Bennett, Joseph W.; Mason, Sara E.

doi:10.1021/acs.jpcc.3c02764

Title: Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni_1/3Mn_1/3Co_1/3)O₂: Insights from First-Principles

Journal Article · 25 October 2023 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.3c02764 · OSTI ID:2229114

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Univ. of Iowa, Iowa City, IA (United States)
Univ. of Iowa, Iowa City, IA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

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_xMn_yCo_1-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 energetics of stepwise release of two surface metals following unique pathways. Further, the study spans different combinations of metal removal and also considers unique patterns of defects formed by modeling the NMC surface in supercells. The approach here also considers the equilibration of the surface with the surroundings between successive metal removals. A key finding is that a second metal removal prefers to proceed at a metal lattice site adjacent to the initial defect, and this is attributed in part to how the resulting slab with two metal vacancies maintains the most antiferromagnetic couplings between the remaining Ni/Mn.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012704; CHE - 2001611

OSTI ID:: 2229114

Report Number(s):: BNL-225046-2023-JAAM

Journal Information:: Journal of Physical Chemistry. C, Vol. 127, Issue 43; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2: Insights from First-Principles

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Title: Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni_1/3Mn_1/3Co_1/3)O₂: Insights from First-Principles