Metal Release Mechanism and Electrochemical Properties of Lix(Ni1/3Mn1/3Co1/3)O2

Blake G Hudson; Sara E Mason

doi:10.3390/app12084065

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Metal Release Mechanism and Electrochemical Properties of Lix(Ni1/3Mn1/3Co1/3)O2

Journal article

Open access

Peer reviewed

Metal Release Mechanism and Electrochemical Properties of Lix(Ni1/3Mn1/3Co1/3)O2

Blake G Hudson and Sara E Mason

Applied sciences, Vol.12(8), p.4065

01/01/2022

DOI: 10.3390/app12084065

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Abstract

Complex metal oxides (CMOs) are used broadly in applications including electroreactive forms found in lithium-ion battery technology. Computational chemistry can provide unique information about how the properties of CMO cathode materials change in response to changes in stoichiometry, for example, changes of the lithium (Li) content during the charge–discharge cycle of the battery. However, this is difficult to measure experimentally due to the small cross-sectional area of the cations. Outside of operational conditions, the Li content can influence the transformations of the CMO when exposed to the environment. For example, metal release from CMOs in aqueous settings has been identified as a cross-cutting mechanism important to CMO degradation. Computational studies investigating metal release from CMOs show that the thermodynamics depend on the oxidation states of lattice cations, which is expected to vary with the lithium content. In this work, computational studies track changes in metal release trends as a function of Li content in Lix(Ni1/3Mn1/3Co1/3)O2 (NMC). The resulting dataset is used to construct a random forest tree (RFT) machine learning (ML) model. A modeling challenge in delithiation studies is the large configurational space to sample. Through investigating multiple configurations at each lithium fraction, we find structural features associated with favorable energies to chemically guide the identification of relevant structures and adequately predict voltage values.

Biodegradation

Computational Chemistry

Computer Applications

Electrochemical Analysis

Electrochemistry

Machine Learning

Stoichiometry

Battery cycles

Cations

Coordination compounds

Cross cutting

Electrode materials

Lithium

Lithium-ion batteries

Metal oxides

Metals

Oxidation

Rechargeable batteries

Trends

Details

Title: Subtitle: Metal Release Mechanism and Electrochemical Properties of Lix(Ni1/3Mn1/3Co1/3)O2
Creators: Blake G Hudson
Sara E Mason
Resource Type: Journal article
Publication Details: Applied sciences, Vol.12(8), p.4065
DOI: 10.3390/app12084065
eISSN: 2076-3417
Publisher: MDPI AG
Grant note: DOI: 10.13039/100000001, name: National Science Foundation, award: CHE-2001611
Language: English
Date published: 01/01/2022
Academic Unit: Chemistry
Record Identifier: 9984244829402771

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