Multiscale Computational Model for Particle Size Evolution during Coprecipitation of Li-Ion Battery Cathode Precursors

Barai, Pallab; Feng, Zhange; Kondo, Hiroki; Srinivasan, Venkat

doi:10.1021/acs.jpcb.8b12004

Multiscale Computational Model for Particle Size Evolution during Coprecipitation of Li-Ion Battery Cathode Precursors

Journal Article · Tue Mar 19 04:00:00 EDT 2019 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.8b12004· OSTI ID:1812865

^[1]; Feng, Zhange ^[1]; Kondo, Hiroki ^[1]; Srinivasan, Venkat ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

Next generation lithium ion batteries require higher energy and power density, which can be achieved by tailoring the cathode particle morphology, such as particle size, size distribution, and internal porosity. All these morphological features are determined during the cathode synthesis process, which consists of two steps, (i) coprecipitation and (ii) calcination. Transition metal hydroxide precursors are synthesized during the coprecipitation process, whereas their oxidation and lithiation occur during calcination. The size and size distribution of crystalline primary and aggregated secondary particles and their internal porosity are determined during coprecipitation. Operating conditions of the chemical reactor, such as solution pH, ammonia concentration, and stirring speed control the final morphological features. Here, a multiscale computational model has been developed to capture the nucleation and growth of crystalline primary particles and their aggregation into secondary transition metal hydroxide precursor particles. The simulations indicate that increasing solution pH and decreasing ammonia concentration lead to smaller sizes of the secondary particles. Finally, a phase map has been developed that can help identify the synthesis conditions needed for a specified particle size and size distribution.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1812865

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 15 Vol. 123; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Hydrothermal Synthesis of Tunable Olive‐Like Ni _0.8 Co _0.1 Mn _0.1 CO ₃ and its Transformation to LiNi _0.8 Co _0.1 Mn _0.1 O ₂ Cathode Materials for Li‐Ion Batteries Lu, Yan; Gan, Zhanggen; Xia, Jin ChemElectroChem, Vol. 6, Issue 22 https://doi.org/10.1002/celc.201901539	journal	October 2019
A review on synthesis and engineering of crystal precursors produced via coprecipitation for multicomponent lithium-ion battery cathode materials Dong, Hongxu; Koenig, Gary M. CrystEngComm, Vol. 22, Issue 9 https://doi.org/10.1039/c9ce00679f	journal	January 2020

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25 ENERGY STORAGE
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metal-ammonia complex
metals
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particle size
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transitional metals

Multiscale Computational Model for Particle Size Evolution during Coprecipitation of Li-Ion Battery Cathode Precursors

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