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Title: Descriptor-Based Analysis of Atomic Layer Deposition Mechanisms on Spinel LiMn2O4 Lithium-Ion Battery Cathodes

Abstract

Protective coatings have been shown to effectively suppress Mn ion dissolution from the spinel LiMn2O4 lithium-ion battery cathode by stabilizing the surface against undesired side reactions with the electrolyte. In spite of extensive study, however, there remains a lack of atomic-scale understanding of how such coatings are deposited, and no molecular-level descriptor to predict trends in deposition mechanisms has been identified. We have recently shown that Al2O3 coatings grown by atomic layer deposition (ALD) with alternating trimethylaluminum (TMA) and water exposures exhibit submonolayer growth because of precursor decomposition on the lithium manganate spinel (LMO) surface during early ALD pulses. In the present work, we elucidate the underlying mechanisms of this Al2O3 ALD process using density functional theory (DFT) calculations and X-ray photoelectron spectroscopy (XPS) experiments, and we introduce a generalized descriptor-based framework to understand the resulting trends across a spectrum of surface structures and functionalities. We demonstrate that all decomposition products, including CH3 -aluminum adducts and dissociated CH3 groups, are Lewis bases and are coordinated to oxygen atoms on the LMO surface, leading to charge transfer to Lewis acidic Mn 3d states. Inert-transfer XPS supports these theoretical predictions, showing an increase in near-surface Mn3+ content following TMA exposure and shiftsmore » in C is spectra consistent with C-O bond formation. We extend the DFT studies to various low- and high-index LMO surface facets, as a proxy for tuning the Lewis acid-base interactions between surface-bound CH3* and near-surface Mn ions. The thermochemistry for TMA reactions on these chemically distinct LMO surfaces demonstrates that ALD is structure-sensitive and that there is higher reactivity for TMA decomposition and Al2O3 nucleation near LMO steps and defects. Motivated by the Lewis basic character of the decomposition products, we introduce the oxygen vacancy formation energy as a descriptor for decomposition energetics, and we demonstrate that all energetics are correlated to this quantity through the number of electrons that are transferred along the reaction coordinate. Finally, based on these findings, we hypothesize that improved electrochemical cycling with only 1-2 ALD cycles may be due to selective passivation of defect sites on the LMO surface that are more susceptible to Mn dissolution, and we suggest that similar descriptor-based analyses could be useful for the study of other ALD coatings on oxide substrates.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Purdue Univ., West Lafayette, IN (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Missouri, Columbia, MO (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1765469
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 32; Journal Issue: 5; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; adsorption; organic reactions; ions; atomic layer deposition; transition metals

Citation Formats

Warburton, Robert E., Young, Matthias J., Letourneau, Steven, Elam, Jeffrey W., and Greeley, Jeffrey. Descriptor-Based Analysis of Atomic Layer Deposition Mechanisms on Spinel LiMn2O4 Lithium-Ion Battery Cathodes. United States: N. p., 2020. Web. doi:10.1021/acs.chemmater.9b03809.
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Warburton, Robert E., Young, Matthias J., Letourneau, Steven, Elam, Jeffrey W., & Greeley, Jeffrey. Descriptor-Based Analysis of Atomic Layer Deposition Mechanisms on Spinel LiMn2O4 Lithium-Ion Battery Cathodes. United States. https://doi.org/10.1021/acs.chemmater.9b03809
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Warburton, Robert E., Young, Matthias J., Letourneau, Steven, Elam, Jeffrey W., and Greeley, Jeffrey. Tue . "Descriptor-Based Analysis of Atomic Layer Deposition Mechanisms on Spinel LiMn2O4 Lithium-Ion Battery Cathodes". United States. https://doi.org/10.1021/acs.chemmater.9b03809. https://www.osti.gov/servlets/purl/1765469.
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@article{osti_1765469,
title = {Descriptor-Based Analysis of Atomic Layer Deposition Mechanisms on Spinel LiMn2O4 Lithium-Ion Battery Cathodes},
author = {Warburton, Robert E. and Young, Matthias J. and Letourneau, Steven and Elam, Jeffrey W. and Greeley, Jeffrey},
abstractNote = {Protective coatings have been shown to effectively suppress Mn ion dissolution from the spinel LiMn2O4 lithium-ion battery cathode by stabilizing the surface against undesired side reactions with the electrolyte. In spite of extensive study, however, there remains a lack of atomic-scale understanding of how such coatings are deposited, and no molecular-level descriptor to predict trends in deposition mechanisms has been identified. We have recently shown that Al2O3 coatings grown by atomic layer deposition (ALD) with alternating trimethylaluminum (TMA) and water exposures exhibit submonolayer growth because of precursor decomposition on the lithium manganate spinel (LMO) surface during early ALD pulses. In the present work, we elucidate the underlying mechanisms of this Al2O3 ALD process using density functional theory (DFT) calculations and X-ray photoelectron spectroscopy (XPS) experiments, and we introduce a generalized descriptor-based framework to understand the resulting trends across a spectrum of surface structures and functionalities. We demonstrate that all decomposition products, including CH3 -aluminum adducts and dissociated CH3 groups, are Lewis bases and are coordinated to oxygen atoms on the LMO surface, leading to charge transfer to Lewis acidic Mn 3d states. Inert-transfer XPS supports these theoretical predictions, showing an increase in near-surface Mn3+ content following TMA exposure and shifts in C is spectra consistent with C-O bond formation. We extend the DFT studies to various low- and high-index LMO surface facets, as a proxy for tuning the Lewis acid-base interactions between surface-bound CH3* and near-surface Mn ions. The thermochemistry for TMA reactions on these chemically distinct LMO surfaces demonstrates that ALD is structure-sensitive and that there is higher reactivity for TMA decomposition and Al2O3 nucleation near LMO steps and defects. Motivated by the Lewis basic character of the decomposition products, we introduce the oxygen vacancy formation energy as a descriptor for decomposition energetics, and we demonstrate that all energetics are correlated to this quantity through the number of electrons that are transferred along the reaction coordinate. Finally, based on these findings, we hypothesize that improved electrochemical cycling with only 1-2 ALD cycles may be due to selective passivation of defect sites on the LMO surface that are more susceptible to Mn dissolution, and we suggest that similar descriptor-based analyses could be useful for the study of other ALD coatings on oxide substrates.},
doi = {10.1021/acs.chemmater.9b03809},
journal = {Chemistry of Materials},
number = 5,
volume = 32,
place = {United States},
year = {2020},
month = {2}
}
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Enhancement of Li-ion battery performance of graphite anode by sodium ion as an electrolyte additive
journal, November 2003

Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

Simulation of Aqueous Dissolution of Lithium Manganate Spinel from First Principles
journal, February 2012

  • Benedek, R.; Thackeray, M. M.; Low, J.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 6
  • DOI: 10.1021/jp208793k

Preparation and characterization of gold-codeposited LiMn2O4 electrodes
journal, January 2001

Ultrathin Lithium-Ion Conducting Coatings for Increased Interfacial Stability in High Voltage Lithium-Ion Batteries
journal, May 2014

  • Park, Joong Sun; Meng, Xiangbo; Elam, Jeffrey W.
  • Chemistry of Materials, Vol. 26, Issue 10
  • DOI: 10.1021/cm500512n

Mechanisms of LiCoO 2 Cathode Degradation by Reaction with HF and Protection by Thin Oxide Coatings
journal, October 2015

  • Tebbe, Jonathon L.; Holder, Aaron M.; Musgrave, Charles B.
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 43
  • DOI: 10.1021/acsami.5b07887
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