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

Warburton, Robert E.; Young, Matthias J.; Letourneau, Steven; Elam, Jeffrey W.; Greeley, Jeffrey

doi:10.1021/acs.chemmater.9b03809

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

Journal Article · Tue Feb 04 00:00:00 EST 2020 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.9b03809· OSTI ID:1765469

Warburton, Robert E. ^[1];

^[2];

^[3];

^[1]

Purdue Univ., West Lafayette, IN (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Missouri, Columbia, MO (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1765469

Journal Information:: Chemistry of Materials, Vol. 32, Issue 5; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (100)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Improved capacity retention in rechargeable 4 V lithium/lithium-manganese oxide (spinel) cells Gummow, R. J.; de Kock, A.; Thackeray, M. M. Solid State Ionics, Vol. 69, Issue 1, p. 59-67 https://doi.org/10.1016/0167-2738(94)90450-2	journal	April 1994
Reaction Energy for LiMn[sub 2]O[sub 4] Spinel Dissolution in Acid Benedek, R.; Thackeray, M. M. Electrochemical and Solid-State Letters, Vol. 9, Issue 6 https://doi.org/10.1149/1.2188071	journal	January 2006
First-Principles Predictions and in Situ Experimental Validation of Alumina Atomic Layer Deposition on Metal Surfaces Lu, Junling; Liu, Bin; Guisinger, Nathan P. Chemistry of Materials, Vol. 26, Issue 23 https://doi.org/10.1021/cm503178j	journal	November 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
On the Oxidation State of Manganese Ions in Li-Ion Battery Electrolyte Solutions Banerjee, Anjan; Shilina, Yuliya; Ziv, Baruch Journal of the American Chemical Society, Vol. 139, Issue 5 https://doi.org/10.1021/jacs.6b10781	journal	January 2017
LiMn ₂ O ₄ @Au Particles as Cathodes for Li-Ion Batteries Esbenshade, Jennifer L.; Fox, Mathew D.; Gewirth, Andrew A. Journal of The Electrochemical Society, Vol. 162, Issue 1 https://doi.org/10.1149/2.0241501jes	journal	November 2014
Thermodynamic Stability of Low- and High-Index Spinel LiMn ₂ O ₄ Surface Terminations Warburton, Robert E.; Iddir, Hakim; Curtiss, Larry A. ACS Applied Materials & Interfaces, Vol. 8, Issue 17 https://doi.org/10.1021/acsami.6b01069	journal	April 2016
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Synthesis, Characterization, and Structural Modeling of High-Capacity, Dual Functioning MnO ₂ Electrode/Electrocatalysts for Li-O ₂ Cells Trahey, Lynn; Karan, Naba K.; Chan, Maria K. Y. Advanced Energy Materials, Vol. 3, Issue 1 https://doi.org/10.1002/aenm.201200037	journal	July 2012
Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation? Goodrow, Anthony; Bell, Alexis T.; Head-Gordon, Martin The Journal of Physical Chemistry C, Vol. 113, Issue 45 https://doi.org/10.1021/jp906603r	journal	October 2009
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Electrochemical Stiffness Changes in Lithium Manganese Oxide Electrodes Çapraz, Ömer Özgür; Bassett, Kimberly L.; Gewirth, Andrew A. Advanced Energy Materials, Vol. 7, Issue 7 https://doi.org/10.1002/aenm.201601778	journal	December 2016
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries Aykol, Muratahan; Kirklin, Scott; Wolverton, C. Advanced Energy Materials, Vol. 4, Issue 17 https://doi.org/10.1002/aenm.201400690	journal	August 2014
Comprehensive Enhancement of Nanostructured Lithium-Ion Battery Cathode Materials via Conformal Graphene Dispersion Chen, Kan-Sheng; Xu, Rui; Luu, Norman S. Nano Letters, Vol. 17, Issue 4 https://doi.org/10.1021/acs.nanolett.7b00274	journal	March 2017
Atomic Layer Deposited MgO: A Lower Overpotential Coating for Li[Ni _0.5 Mn _0.3 Co _0.2 ]O ₂ Cathode Laskar, Masihhur R.; Jackson, David H. K.; Xu, Shenzhen ACS Applied Materials & Interfaces, Vol. 9, Issue 12 https://doi.org/10.1021/acsami.6b16562	journal	March 2017
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Density-functional theory and NiO photoemission spectra Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A. Physical Review B, Vol. 48, Issue 23 https://doi.org/10.1103/PhysRevB.48.16929	journal	December 1993
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Structure and electrochemical characterization of Li1+xMn2−xO4 spinels for rechargeable lithium batteries Takada, Toshimi; Hayakawa, Hiroshi; Enoki, Hirotoshi Journal of Power Sources, Vol. 81-82 https://doi.org/10.1016/S0378-7753(98)00225-0	journal	September 1999
Surface modifications of Li-ion battery electrodes with various ultrathin amphoteric oxide coatings for enhanced cycleability Zhao, Jianqing; Wang, Ying Journal of Solid State Electrochemistry, Vol. 17, Issue 4 https://doi.org/10.1007/s10008-012-1962-6	journal	December 2012
Acid–Base Interaction and Its Role in Alkane Dissociative Chemisorption on Oxide Surfaces Chrétien, Steeve; Metiu, Horia The Journal of Physical Chemistry C, Vol. 118, Issue 47 https://doi.org/10.1021/jp507207b	journal	November 2014
Effectively suppressing dissolution of manganese from spinel lithium manganate via a nanoscale surface-doping approach Lu, Jun; Zhan, Chun; Wu, Tianpin Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6693	journal	December 2014
Dissociation and oxidation of methanol on Cu() Ammon, Ch.; Bayer, A.; Held, G. Surface Science, Vol. 507-510 https://doi.org/10.1016/S0039-6028(02)01361-4	journal	June 2002
Improving the high-temperature performance of LiMn2O4 spinel electrodes by coating the active mass with MgO via a sonochemical method Gnanaraj, J. S.; Pol, V. G.; Gedanken, A. Electrochemistry Communications, Vol. 5, Issue 11 https://doi.org/10.1016/j.elecom.2003.08.012	journal	November 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Manganese oxides for lithium batteries Thackeray, Michael M. Progress in Solid State Chemistry, Vol. 25, Issue 1-2 https://doi.org/10.1016/S0079-6786(97)81003-5	journal	January 1997
Combined Electron Paramagnetic Resonance and Atomic Absorption Spectroscopy/Inductively Coupled Plasma Analysis As Diagnostics for Soluble Manganese Species from Mn-Based Positive Electrode Materials in Li-ion Cells Shilina, Yuliya; Ziv, Baruch; Meir, Aviv Analytical Chemistry, Vol. 88, Issue 8 https://doi.org/10.1021/acs.analchem.6b00204	journal	April 2016
Structural Fatigue in Spinel Electrodes in High Voltage (4 V) Li/Li[sub x]Mn[sub 2]O[sub 4] Cells Thackeray, Michael M. Electrochemical and Solid-State Letters, Vol. 1, Issue 1 https://doi.org/10.1149/1.1390617	journal	January 1999
Optimizing AlF ₃ atomic layer deposition using trimethylaluminum and TaF ₅ : Application to high voltage Li-ion battery cathodes Jackson, David H. K.; Laskar, Masihhur R.; Fang, Shuyu Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 34, Issue 3 https://doi.org/10.1116/1.4943385	journal	May 2016
Structural Changes of LiMn[sub 2]O[sub 4] Spinel Electrodes during Electrochemical Cycling Choa, Jaephil Journal of The Electrochemical Society, Vol. 146, Issue 10 https://doi.org/10.1149/1.1392517	journal	January 1999
The Electrochemical Stability of Spinel Electrodes Coated with ZrO₂, Al₂O₃, and SiO₂ from Colloidal Suspensions Kim, J.-S.; Johnson, C. S.; Vaughey, J. T. Journal of The Electrochemical Society, Vol. 151, Issue 10, p. A1755-A1761 https://doi.org/10.1149/1.1793713	journal	January 2004
Surface Chemistry of Trimethylaluminum on Pd(111) and Pt(111) Gharachorlou, Amir; Detwiler, Michael D.; Mayr, Lukas The Journal of Physical Chemistry C, Vol. 119, Issue 33 https://doi.org/10.1021/jp512915f	journal	August 2015
DFT+U Investigation of Propene Oxidation over Bismuth Molybdate: Active Sites, Reaction Intermediates, and the Role of Bismuth Getsoian, Andrew “Bean”; Shapovalov, Vladimir; Bell, Alexis T. The Journal of Physical Chemistry C, Vol. 117, Issue 14 https://doi.org/10.1021/jp400440p	journal	March 2013
Lithium insertion into manganese spinels Thackeray, M. M.; David, W. I. F.; Bruce, P. G. Materials Research Bulletin, Vol. 18, Issue 4, p. 461-472 https://doi.org/10.1016/0025-5408(83)90138-1	journal	April 1983
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Surface phase diagram and stability of (001) and (111) $LiM n_{2} O_{4}$ spinel oxides Kim, Soo; Aykol, Muratahan; Wolverton, C. Physical Review B, Vol. 92, Issue 11 https://doi.org/10.1103/PhysRevB.92.115411	journal	September 2015
Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy Jahn, H. A.; Teller, E. Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 161, Issue 905, p. 220-235 https://doi.org/10.1098/rspa.1937.0142	journal	July 1937
First-Principles Modeling of Mn(II) Migration above and Dissolution from Li _x Mn ₂ O ₄ (001) Surfaces Leung, Kevin Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b04429	journal	November 2016
ALD for clean energy conversion, utilization, and storage Elam, Jeffrey W.; Dasgupta, Neil P.; Prinz, Fritz B. MRS Bulletin, Vol. 36, Issue 11, p. 899-906 https://doi.org/10.1557/mrs.2011.265	journal	November 2011
Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams Zeng, Zhenhua; Chan, Maria K. Y.; Zhao, Zhi-Jian The Journal of Physical Chemistry C, Vol. 119, Issue 32 https://doi.org/10.1021/acs.jpcc.5b03169	journal	July 2015
High-throughput computational design of cathode coatings for Li-ion batteries Aykol, Muratahan; Kim, Soo; Hegde, Vinay I. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13779	journal	December 2016
Preparation of a new crystal form of manganese dioxide: λ-MnO₂ Hunter, James C. Journal of Solid State Chemistry, Vol. 39, Issue 2, p. 142-147 https://doi.org/10.1016/0022-4596(81)90323-6	journal	September 1981
The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry Young, Matthias J.; Holder, Aaron M.; Musgrave, Charles B. Advanced Functional Materials, Vol. 28, Issue 41 https://doi.org/10.1002/adfm.201803439	journal	August 2018
Inorganic electrolyte additives to suppress the degradation of graphite anodes by dissolved Mn(II) for lithium-ion batteries Komaba, S.; Kaplan, B.; Ohtsuka, T. Journal of Power Sources, Vol. 119-121 https://doi.org/10.1016/S0378-7753(03)00224-6	journal	June 2003
Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene Jaber-Ansari, Laila; Puntambekar, Kanan P.; Kim, Soo Advanced Energy Materials, Vol. 5, Issue 17 https://doi.org/10.1002/aenm.201500646	journal	June 2015
Mechanisms for the Trimethylaluminum Reaction in Aluminum Oxide Atomic Layer Deposition on Sulfur Passivated Germanium Delabie, Annelies; Sioncke, Sonja; Rip, Jens The Journal of Physical Chemistry C, Vol. 115, Issue 35 https://doi.org/10.1021/jp206070y	journal	August 2011
Selective metal deposition at graphene line defects by atomic layer deposition Kim, Kwanpyo; Lee, Han-Bo-Ram; Johnson, Richard W. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5781	journal	September 2014
High energy photoelectron spectroscopy of transition metal complexes. Part 2.—Metallocenes Barber, M.; Connor, J. A.; Derrick, L. M. R. J. Chem. Soc., Faraday Trans. 2, Vol. 69, Issue 0 https://doi.org/10.1039/F29736900559	journal	January 1973
Porous Alumina Protective Coatings on Palladium Nanoparticles by Self-Poisoned Atomic Layer Deposition Lu, Junling; Liu, Bin; Greeley, Jeffrey P. Chemistry of Materials, Vol. 24, Issue 11 https://doi.org/10.1021/cm300203s	journal	May 2012
Role of Disproportionation in the Dissolution of Mn from Lithium Manganate Spinel Benedek, Roy The Journal of Physical Chemistry C, Vol. 121, Issue 40 https://doi.org/10.1021/acs.jpcc.7b05940	journal	September 2017
Degradation of Ethylene Carbonate Electrolytes of Lithium Ion Batteries via Ring Opening Activated by LiCoO ₂ Cathode Surfaces and Electrolyte Species Tebbe, Jonathon L.; Fuerst, Thomas F.; Musgrave, Charles B. ACS Applied Materials & Interfaces, Vol. 8, Issue 40 https://doi.org/10.1021/acsami.6b06157	journal	September 2016
Ultrathin Surface Coatings for Improved Electrochemical Performance of Lithium Ion Battery Electrodes at Elevated Temperature Zhao, Jianqing; Wang, Ying The Journal of Physical Chemistry C, Vol. 116, Issue 22 https://doi.org/10.1021/jp3010629	journal	May 2012
Operando Observations and First-Principles Calculations of Reduced Lithium Insertion in Au-Coated LiMn ₂ O ₄ Bassett, Kimberly L.; Warburton, Robert E.; Deshpande, Siddharth Advanced Materials Interfaces, Vol. 6, Issue 4 https://doi.org/10.1002/admi.201801923	journal	January 2019
Density functional theory study of HfCl4, ZrCl4, and Al(CH3)3 decomposition on hydroxylated SiO2: Initial stage of high- k atomic layer deposition Jeloaica, L.; Estève, A.; Djafari Rouhani, M. Applied Physics Letters, Vol. 83, Issue 3 https://doi.org/10.1063/1.1587261	journal	July 2003
Mechanism for Al2O3 Atomic Layer Deposition on LiMn2O4 from In Situ Measurements and Ab Initio Calculations Chen, Lin; Warburton, Robert E.; Chen, Kan-Sheng Chem, Vol. 4, Issue 10 https://doi.org/10.1016/j.chempr.2018.08.006	journal	October 2018
Mn(II) deposition on anodes and its effects on capacity fade in spinel lithium manganate–carbon systems Zhan, Chun; Lu, Jun; Jeremy Kropf, A. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3437	journal	September 2013
A study on capacity fading of lithium-ion battery with manganese spinel positive electrode during cycling Yang, Li; Takahashi, Michio; Wang, Baofeng Electrochimica Acta, Vol. 51, Issue 16 https://doi.org/10.1016/j.electacta.2005.09.014	journal	April 2006
Importance of Steric Effects in Cluster Models of Silicon Surface Chemistry: ONIOM Studies of the Atomic Layer Deposition (ALD) of Al ₂ O ₃ on H/Si(111) ^† Halls, Mathew D.; Raghavachari, Krishnan The Journal of Physical Chemistry A, Vol. 108, Issue 15 https://doi.org/10.1021/jp037014m	journal	April 2004
Degradation mechanism of spinel LiAl0.2Mn1.8O4 cathode materials on high temperature cycling Sun, Y. -K.; Yoon, C. S.; Kim, C. K. Journal of Materials Chemistry, Vol. 11, Issue 10 https://doi.org/10.1039/B103709A	journal	January 2001
Microstructure-Dependent Nucleation in Atomic Layer Deposition of Pt on TiO ₂ Lee, Han-Bo-Ram; Bent, Stacey F. Chemistry of Materials, Vol. 24, Issue 2 https://doi.org/10.1021/cm202764b	journal	December 2011
Trimethylaluminum and Oxygen Atomic Layer Deposition on Hydroxyl-Free Cu(111) Gharachorlou, Amir; Detwiler, Michael D.; Gu, Xiang-Kui ACS Applied Materials & Interfaces, Vol. 7, Issue 30 https://doi.org/10.1021/acsami.5b03598	journal	July 2015
Relationship between the electrochemical and particle properties of LiMn2O4 prepared by ultrasonic spray pyrolysis Matsuda, K.; Taniguchi, I. Journal of Power Sources, Vol. 132, Issue 1-2 https://doi.org/10.1016/j.jpowsour.2004.01.019	journal	May 2004
Quantum chemical study of the mechanism of aluminum oxide atomic layer deposition Widjaja, Yuniarto; Musgrave, Charles B. Applied Physics Letters, Vol. 80, Issue 18 https://doi.org/10.1063/1.1473237	journal	May 2002
Crystallographic facetting in solid-state reacted LiMn2O4 spinel powder Huang, Ming-Ren; Lin, Chi-Wen; Lu, Hong-Yang Applied Surface Science, Vol. 177, Issue 1-2 https://doi.org/10.1016/S0169-4332(01)00205-7	journal	June 2001
Particle morphology and electrochemical performances of spinel LiMn2O4 powders synthesized using ultrasonic spray pyrolysis method Taniguchi, I. Solid State Ionics, Vol. 146, Issue 3-4 https://doi.org/10.1016/S0167-2738(01)01016-5	journal	February 2002
Improved initial guess for minimum energy path calculations Smidstrup, Søren; Pedersen, Andreas; Stokbro, Kurt The Journal of Chemical Physics, Vol. 140, Issue 21 https://doi.org/10.1063/1.4878664	journal	June 2014
Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn ₂ O ₄ Cathode Kumar, Nitin; Leung, Kevin; Siegel, Donald J. Journal of The Electrochemical Society, Vol. 161, Issue 8 https://doi.org/10.1149/2.009408jes	journal	January 2014
Studies of Capacity Losses in Cycles and Storages for a Li[sub 1.1]Mn[sub 1.9]O[sub 4] Positive Electrode Saitoh, Motoharu; Sano, Mitsuru; Fujita, Miho Journal of The Electrochemical Society, Vol. 151, Issue 1 https://doi.org/10.1149/1.1630038	journal	January 2004
A DFT Study of the Al ₂ O ₃ Atomic Layer Deposition on SAMs: Effect of SAM Termination Xu, Ye; Musgrave, Charles B. Chemistry of Materials, Vol. 16, Issue 4 https://doi.org/10.1021/cm035009p	journal	February 2004
Thermal Decomposition of LiPF[sub 6]-Based Electrolytes for Lithium-Ion Batteries Campion, Christopher L.; Li, Wentao; Lucht, Brett L. Journal of The Electrochemical Society, Vol. 152, Issue 12 https://doi.org/10.1149/1.2083267	journal	January 2005
Chemistry of Lewis Acid–Base Pairs on Oxide Surfaces Metiu, Horia; Chrétien, Steeve; Hu, Zhenpeng The Journal of Physical Chemistry C, Vol. 116, Issue 19 https://doi.org/10.1021/jp301341t	journal	April 2012
Atomic Layer Deposition of Al ₂ O ₃ –Ga ₂ O ₃ Alloy Coatings for Li[Ni _0.5 Mn _0.3 Co _0.2 ]O ₂ Cathode to Improve Rate Performance in Li-Ion Battery Laskar, Masihhur R.; Jackson, David H. K.; Guan, Yingxin ACS Applied Materials & Interfaces, Vol. 8, Issue 16 https://doi.org/10.1021/acsami.5b11878	journal	April 2016
Theoretical Study of Atomic Layer Deposition Reaction Mechanism and Kinetics for Aluminum Oxide Formation at Graphene Nanoribbon Open Edges Xu, Kun; Ye, Peide D. The Journal of Physical Chemistry C, Vol. 114, Issue 23 https://doi.org/10.1021/jp101387g	journal	May 2010
Ab Initio Modeling of Electrolyte Molecule Ethylene Carbonate Decomposition Reaction on Li(Ni,Mn,Co)O ₂ Cathode Surface Xu, Shenzhen; Luo, Guangfu; Jacobs, Ryan ACS Applied Materials & Interfaces, Vol. 9, Issue 24 https://doi.org/10.1021/acsami.7b03435	journal	June 2017
High-Rate Spinel LiMn ₂ O ₄ (LMO) Following Carbonate Removal and Formation of Li-Rich Interface by ALD Treatment Young, Matthias J.; Letourneau, Steven; Warburton, Robert E. The Journal of Physical Chemistry C, Vol. 123, Issue 39 https://doi.org/10.1021/acs.jpcc.9b04418	journal	September 2019
Chemical Reactivity Descriptor for the Oxide-Electrolyte Interface in Li-Ion Batteries Giordano, Livia; Karayaylali, Pinar; Yu, Yang The Journal of Physical Chemistry Letters, Vol. 8, Issue 16 https://doi.org/10.1021/acs.jpclett.7b01655	journal	August 2017
Oxidation States of Mn Atoms at Clean and Al ₂ O ₃ -Covered LiMn ₂ O ₄ (001) Surfaces Ouyang, C. Y.; Zeng, X. M.; Šljivancanin, Ž. The Journal of Physical Chemistry C, Vol. 114, Issue 10 https://doi.org/10.1021/jp911746g	journal	March 2010
Band Diagram and Rate Analysis of Thin Film Spinel LiMn ₂ O ₄ Formed by Electrochemical Conversion of ALD-Grown MnO Young, Matthias J.; Schnabel, Hans-Dieter; Holder, Aaron M. Advanced Functional Materials, Vol. 26, Issue 43 https://doi.org/10.1002/adfm.201602773	journal	September 2016
First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on Li _x Mn ₂ O ₄ (100) Surfaces Leung, Kevin The Journal of Physical Chemistry C, Vol. 116, Issue 18 https://doi.org/10.1021/jp212415x	journal	April 2012
Effect of AlF3 coating amount on high voltage cycling performance of LiCoO2 Sun, Y. -K.; Cho, S. -W.; Myung, S. -T. Electrochimica Acta, Vol. 53, Issue 2 https://doi.org/10.1016/j.electacta.2007.08.032	journal	December 2007
Lithium transport through lithium-ion battery cathode coatings Xu, Shenzhen; Jacobs, Ryan M.; Nguyen, Ha M. Journal of Materials Chemistry A, Vol. 3, Issue 33 https://doi.org/10.1039/C5TA01664A	journal	January 2015
Reaction of Trimethylaluminum with Water on Pt(111) and Pd(111) from 10 ^–5 to 10 ^–1 Millibar Detwiler, Michael D.; Gharachorlou, Amir; Mayr, Lukas The Journal of Physical Chemistry C https://doi.org/10.1021/jp510032u	journal	January 2015
Charge Storage in Cation Incorporated α-MnO ₂ Young, Matthias J.; Holder, Aaron M.; George, Steven M. Chemistry of Materials, Vol. 27, Issue 4 https://doi.org/10.1021/cm503544e	journal	February 2015
Self-Discharge of LiMn[sub 2]O[sub 4]/C Li-Ion Cells in Their Discharged State Blyr, A. Journal of The Electrochemical Society, Vol. 145, Issue 1 https://doi.org/10.1149/1.1838235	journal	January 1998
Atomic Layer Deposition: An Overview George, Steven M. Chemical Reviews, Vol. 110, Issue 1, p. 111-131 https://doi.org/10.1021/cr900056b	journal	January 2010
Strategies for improving the cyclability and thermo-stability of LiMn ₂ O ₄ -based batteries at elevated temperatures Xu, Gaojie; Liu, Zhihong; Zhang, Chuanjian Journal of Materials Chemistry A, Vol. 3, Issue 8 https://doi.org/10.1039/C4TA06264G	journal	January 2015
Atomic Layer Deposition of Al–W–Fluoride on LiCoO ₂ Cathodes: Comparison of Particle- and Electrode-Level Coatings Park, Joong Sun; Mane, Anil U.; Elam, Jeffrey W. ACS Omega, Vol. 2, Issue 7 https://doi.org/10.1021/acsomega.7b00605	journal	July 2017
Crystallinity of inorganic films grown by atomic layer deposition: Overview and general trends Miikkulainen, Ville; Leskelä, Markku; Ritala, Mikko Journal of Applied Physics, Vol. 113, Issue 2, Article No. 021301 https://doi.org/10.1063/1.4757907	journal	January 2013
Influence of manganese(II), cobalt(II), and nickel(II) additives in electrolyte on performance of graphite anode for lithium-ion batteries Komaba, Shinichi; Kumagai, Naoaki; Kataoka, Yoichi Electrochimica Acta, Vol. 47, Issue 8 https://doi.org/10.1016/S0013-4686(01)00847-7	journal	February 2002
Structure–activity relationships for propane oxidative dehydrogenation by anatase-supported vanadium oxide monomers and dimers Cheng, Lei; Ferguson, Glen Allen; Zygmunt, Stan A. Journal of Catalysis, Vol. 302 https://doi.org/10.1016/j.jcat.2013.02.012	journal	June 2013
Enhancement of Li-ion battery performance of graphite anode by sodium ion as an electrolyte additive Komaba, S.; Itabashi, T.; Kaplan, B. Electrochemistry Communications, Vol. 5, Issue 11 https://doi.org/10.1016/j.elecom.2003.09.003	journal	November 2003
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Simulation of Aqueous Dissolution of Lithium Manganate Spinel from First Principles Benedek, R.; Thackeray, M. M.; Low, J. The Journal of Physical Chemistry C, Vol. 116, Issue 6 https://doi.org/10.1021/jp208793k	journal	February 2012
Preparation and characterization of gold-codeposited LiMn2O4 electrodes Lim, Mi-Ra; Cho, Wan-Il; Kim, Kwang-Bum Journal of Power Sources, Vol. 92, Issue 1-2 https://doi.org/10.1016/S0378-7753(00)00518-8	journal	January 2001
Ultrathin Lithium-Ion Conducting Coatings for Increased Interfacial Stability in High Voltage Lithium-Ion Batteries Park, Joong Sun; Meng, Xiangbo; Elam, Jeffrey W. Chemistry of Materials, Vol. 26, Issue 10 https://doi.org/10.1021/cm500512n	journal	May 2014
Enhancing the High-Voltage Cycling Performance of LiNi _0.5 Mn _0.3 Co _0.2 O ₂ by Retarding Its Interfacial Reaction with an Electrolyte by Atomic-Layer-Deposited Al ₂ O ₃ Su, Yantao; Cui, Suihan; Zhuo, Zengqing ACS Applied Materials & Interfaces, Vol. 7, Issue 45 https://doi.org/10.1021/acsami.5b05500	journal	November 2015
Mechanisms of LiCoO ₂ Cathode Degradation by Reaction with HF and Protection by Thin Oxide Coatings Tebbe, Jonathon L.; Holder, Aaron M.; Musgrave, Charles B. ACS Applied Materials & Interfaces, Vol. 7, Issue 43 https://doi.org/10.1021/acsami.5b07887	journal	October 2015

Similar Records

Modification of LiMn₂O₄ surfaces by controlling the Acid–Base surface chemistry of atomic layer deposition

Journal Article · Wed Apr 06 00:00:00 EDT 2022 · Applied Surface Science · OSTI ID:1765469

Kang, Donghyeon; Warburton, Robert E.; Mane, Anil U.; +2 more

High-Rate Spinel LiMn₂O₄ (LMO) Following Carbonate Removal and Formation of Li-Rich Interface by ALD Treatment

Journal Article · Fri Sep 06 00:00:00 EDT 2019 · Journal of Physical Chemistry. C · OSTI ID:1765469

Young, Matthias J.; Letourneau, Steven; Warburton, Robert E.; +4 more

Beneficial Effects of La _0.5 Sr _0.5 CoO ₃ Coatings on Thin‐Film LiMn ₂ O ₄ Cathodes for Lithium Ion Batteries

Journal Article · Sat May 13 00:00:00 EDT 2023 · Advanced Sustainable Systems · OSTI ID:1765469

Yu, Xiankai; Scipioni, Roberto; Xu, Yao‐bin; +3 more

Related Subjects

25 ENERGY STORAGE
adsorption
organic reactions
ions
atomic layer deposition
transition metals

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

Citation Formats

References (100)

Similar Records

Related Subjects

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