Influence of aluminum incorporation and aqueous conditions on metal ion release of high-Ni transition metal oxide nanomaterials

Hudson, Blake G.; Green, Curtis M.; Pandiakumar, Arun Kumar; Abbaspour Tamijani, Ali; Hudson-Smith, Natalie V.; Buchman, Joseph T.; Koss, Meagan; Laudadio, Elizabeth D.; Schwartz, Michael P.; Klaper, Rebecca; Haynes, Christy L.; Hamers, Robert J.; Mason, Sara E.

doi:10.1039/d3en00304c

Title: Influence of aluminum incorporation and aqueous conditions on metal ion release of high-Ni transition metal oxide nanomaterials

Journal Article · 07 November 2023 · Environmental Science: Nano

DOI: https://doi.org/10.1039/d3en00304c · OSTI ID:2229115

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^[2]; Pandiakumar, Arun Kumar ^[2]; Abbaspour Tamijani, Ali ^[1]; Hudson-Smith, Natalie V. ^[3];

^[3];

^[4]; Laudadio, Elizabeth D. ^[2];

^[2]; Klaper, Rebecca ^[4];

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^[5]

Univ. of Iowa, Iowa City, IA (United States)
Univ. of Wisconsin, Madison, WI (United States)
Univ. of Minnesota, Minneapolis, MN (United States)
Univ. of Wisconsin, Milwaukee, WI (United States)
Univ. of Iowa, Iowa City, IA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

Developing a materials perspective of how to control the degradation and negative impact of complex metal oxides requires an integrated understanding of how these nanomaterials transform in the environment and interact with biological systems. Doping with aluminum is known to stabilize oxide materials, but has not been assessed cohesively from synthesis to environmental fate and biological impact. In the present study, the influence of aluminum doping on metal ion release from transition metal oxides was investigated by comparing aqueous transformations of lithium nickel cobalt aluminum oxide (LiNi_0.82Co_0.15Al_0.03O₂; NCA) and lithium nickel cobalt oxide (LiNi_0.80Co_0.20O₂; NC) nanoparticles and by calculating the energetics of metal release using a density functional theory (DFT) and thermodynamics method. Two model environmental organisms were used to assess biological impact, and metal ion release was compared for NCA and NC nanoparticles incubated in their respective growth media: moderately hard reconstituted water (MHRW) for the freshwater invertebrate Daphnia magna (D. magna) and minimal growth medium for the Gram-negative bacterium Shewanella oneidensis MR-1 (S. oneidensis). Further, the amount of metal ions released was reduced for NCA compared to NC in MHRW, which correlated to changes in the modeled energetics of release upon Al substitution in the lattice. In minimal medium, metal ion release was approximately an order of magnitude higher compared to MHRW and was similar to the stoichiometry of the bulk nanoparticles for both NCA and NC. Interpretation of the release profiles and modeling indicated that the increase in total metal ion release and the reduced influence of Al doping arises from lactate complexation of metal ions in solution. The relative biological impacts of NC and NCA exposure for both S. oneidensis and D. magna were consistent with the metal release trends observed for minimal medium and MHRW, respectively. Together, these results demonstrate how a combined experimental and computational approach provides valuable insight into the aqueous transformations and biological impacts of complex metal oxide nanoparticles.

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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; DMR-1720415

OSTI ID:: 2229115

Report Number(s):: BNL-225047-2023-JAAM

Journal Information:: Environmental Science: Nano, Vol. 11, Issue 2; ISSN 2051-8153

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (65)

Impact of Nanoscale Lithium Nickel Manganese Cobalt Oxide (NMC) on the Bacterium Shewanella oneidensis MR-1 Hang, Mimi N.; Gunsolus, Ian L.; Wayland, Hunter Chemistry of Materials, Vol. 28, Issue 4 https://doi.org/10.1021/acs.chemmater.5b04505	journal	February 2016
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
Siderophores and the Dissolution of Iron-Bearing Minerals in Marine Systems Kraemer, S. M. Reviews in Mineralogy and Geochemistry, Vol. 59, Issue 1 https://doi.org/10.2138/rmg.2005.59.4	journal	January 2005
Nanoscale design to enable the revolution in renewable energy Baxter, Jason; Bian, Zhixi; Chen, Gang Energy & Environmental Science, Vol. 2, Issue 6 https://doi.org/10.1039/b821698c	journal	January 2009
Geomicrobiological Cycling of Iron Kappler, A. Reviews in Mineralogy and Geochemistry, Vol. 59, Issue 1 https://doi.org/10.2138/rmg.2005.59.5	journal	January 2005
Challenges for Rechargeable Li Batteries Goodenough, John B.; Kim, Youngsik Chemistry of Materials, Vol. 22, Issue 3, p. 587-603 https://doi.org/10.1021/cm901452z	journal	February 2010
Why transition metal (di) oxides are the most attractive materials for batteries Ohzuku, T.; Ueda, A. Solid State Ionics, Vol. 69, Issue 3-4 https://doi.org/10.1016/0167-2738(94)90410-3	journal	August 1994
In situ carbonation of peridotite for CO2 storage Kelemen, P. B.; Matter, J. Proceedings of the National Academy of Sciences, Vol. 105, Issue 45 https://doi.org/10.1073/pnas.0805794105	journal	November 2008
Mechanisms of Acute and Chronic Waterborne Nickel Toxicity in the Freshwater Cladoceran, Daphnia magna Pane, Eric F.; Smith, Clint; McGeer, James C. Environmental Science & Technology, Vol. 37, Issue 19 https://doi.org/10.1021/es034317l	journal	September 2003
Structural and electrochemical properties of LiNi0.70Co0.15Al0.15O2 Guilmard, M. Solid State Ionics, Vol. 160, Issue 1-2 https://doi.org/10.1016/S0167-2738(03)00106-1	journal	May 2003
A Critical Review of Lithium-Ion Battery Recycling Processes from a Circular Economy Perspective Velázquez-Martínez, Omar; Valio, Johanna; Santasalo-Aarnio, Annukka Batteries, Vol. 5, Issue 4, p. 68 https://doi.org/10.3390/batteries5040068	journal	November 2019
Molten salt synthesis of LiNi0.5Mn1.5O4 spinel for 5 V class cathode material of Li-ion secondary battery Kim, J. -H.; Myung, S. -T.; Sun, Y. -K. Electrochimica Acta, Vol. 49, Issue 2 https://doi.org/10.1016/j.electacta.2003.07.003	journal	January 2004
Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide Qian, Danna; Hinuma, Yoyo; Chen, Hailong Journal of the American Chemical Society, Vol. 134, Issue 14 https://doi.org/10.1021/ja300868e	journal	March 2012
Synthesis of LiNi _0.8 Co _0.15 Al _0.05 O ₂ with 5-sulfosalicylic acid as a chelating agent and its electrochemical properties Xie, Hongbin; Du, Ke; Hu, Guorong Journal of Materials Chemistry A, Vol. 3, Issue 40 https://doi.org/10.1039/C5TA05266A	journal	January 2015
Nanoscale Phenomena in Oxide Heterostructures Sulpizio, Joseph A.; Ilani, Shahal; Irvin, Patrick Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113437	journal	July 2014
A comparative study of Li-ion battery, supercapacitor and nonaqueous asymmetric hybrid devices for automotive applications Du Pasquier, Aurelien; Plitz, Irene; Menocal, Serafin Journal of Power Sources, Vol. 115, Issue 1, p. 171-178 https://doi.org/10.1016/S0378-7753(02)00718-8	journal	March 2003
Effect of age on acute toxicity of cadmium, copper, nickel, and zinc in individual‐metal exposures to Daphnia magna neonates Traudt, Elizabeth M.; Ranville, James F.; Meyer, Joseph S. Environmental Toxicology and Chemistry, Vol. 36, Issue 1 https://doi.org/10.1002/etc.3507	journal	July 2016
Synthesis and structural characterization of the normal spinel Li[Ni2]O4 Thomas, M. G. S. R.; David, W. I. F.; Goodenough, J. B. Materials Research Bulletin, Vol. 20, Issue 10 https://doi.org/10.1016/0025-5408(85)90087-X	journal	October 1985
Rechargeable LiNiO[sub 2]∕Carbon Cells Dahn, J. R. Journal of The Electrochemical Society, Vol. 138, Issue 8 https://doi.org/10.1149/1.2085950	journal	January 1991
Computational understanding of Li-ion batteries Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.2	journal	March 2016
Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni_1/3Mn_1/3Co_1/3)O₂ Bennett, Joseph W.; Jones, Diamond; Huang, Xu Environmental Science & Technology, Vol. 52, Issue 10 https://doi.org/10.1021/acs.est.8b00054	journal	April 2018
Molten Salt Synthesis of Ceramic Powders Kimura, Toshio Advances in Ceramics - Synthesis and Characterization, Processing and Specific Applications https://doi.org/10.5772/20472	book	August 2011
Rapid Upcycling of Waste Polyethylene Terephthalate to Energy Storing Disodium Terephthalate Flowers with DFT Calculations Ghosh, Sourav; Makeev, Maxim A.; Qi, Zhimin ACS Sustainable Chemistry & Engineering, Vol. 8, Issue 16 https://doi.org/10.1021/acssuschemeng.9b07684	journal	March 2020
Proton Insertion into Oxide Cathodes during Chemical Delithiation Choi, J.; Alvarez, E.; Arunkumar, T. A. Electrochemical and Solid-State Letters, Vol. 9, Issue 5 https://doi.org/10.1149/1.2184495	journal	January 2006
The Apparent Thresholds of Toxicity to Daphnia Magna for Chlorides of Various Metals When Added to Lake Erie Water Anderson, Bertil G. Transactions of the American Fisheries Society, Vol. 78, Issue 1 https://doi.org/10.1577/1548-8659(1948)78[96:TATOTT]2.0.CO;2	journal	January 1950
The Inorganic Crystal Structure Database (ICSD)—Present and Future Hellenbrandt, Mariette Crystallography Reviews, Vol. 10, Issue 1 https://doi.org/10.1080/08893110410001664882	journal	January 2004
Which is the winner between the single-crystalline and polycrystalline LiNi0.80Co0.15Al0.05O2 cathode in the lithium-ion battery? Zhang, Feilong; Zhou, Xin'an; Fu, Xiaolan Materials Today Energy, Vol. 22 https://doi.org/10.1016/j.mtener.2021.100873	journal	December 2021
The Li-Ion Rechargeable Battery: A Perspective Goodenough, John B.; Park, Kyu-Sung Journal of the American Chemical Society, Vol. 135, Issue 4 https://doi.org/10.1021/ja3091438	journal	January 2013
OECD Guidelines for the Testing of Chemicals, Section 2 https://doi.org/10.1787/9789264069947-en	book	November 2004
Synthesis of High-Density Nickel Cobalt Aluminum Hydroxide by Continuous Coprecipitation Method Kim, Yongseon; Kim, Doyu ACS Applied Materials & Interfaces, Vol. 4, Issue 2 https://doi.org/10.1021/am201585z	journal	January 2012
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Nickel-Rich Layered Lithium Transition-Metal Oxide for High-Energy Lithium-Ion Batteries Liu, Wen; Oh, Pilgun; Liu, Xien Angewandte Chemie International Edition, Vol. 54, Issue 15 https://doi.org/10.1002/anie.201409262	journal	March 2015
Effects of Various Metals on Survival, Growth, Reproduction, and Metabolism of Daphnia magna Biesinger, Kenneth E.; Christensen, Glenn M. Journal of the Fisheries Research Board of Canada, Vol. 29, Issue 12 https://doi.org/10.1139/f72-269	journal	December 1972
Lithium-ion rechargeable batteries with LiCoO2 and carbon electrodes: the LiCoO2/C system Ozawa, K. Solid State Ionics, Vol. 69, Issue 3-4 https://doi.org/10.1016/0167-2738(94)90411-1	journal	August 1994
Relationship between non-stoichiometry and physical properties in LiNiO2 Hirano, A. Solid State Ionics, Vol. 78, Issue 1-2 https://doi.org/10.1016/0167-2738(95)00005-Q	journal	May 1995
Review—Li-Rich Layered Oxide Cathodes for Next-Generation Li-Ion Batteries: Chances and Challenges Rozier, Patrick; Tarascon, Jean Marie Journal of The Electrochemical Society, Vol. 162, Issue 14 https://doi.org/10.1149/2.0111514jes	journal	January 2015
A New High Power LiNi _0.81 Co _0.1 Al _0.09 O ₂ Cathode Material for Lithium-Ion Batteries Jo, Minki; Noh, Mijung; Oh, Pilgun Advanced Energy Materials, Vol. 4, Issue 13 https://doi.org/10.1002/aenm.201301583	journal	April 2014
Aluminum-doped lithium nickel cobalt oxide electrodes for high-power lithium-ion batteries Chen, C. H.; Liu, J.; Stoll, M. E. Journal of Power Sources, Vol. 128, Issue 2 https://doi.org/10.1016/j.jpowsour.2003.10.009	journal	April 2004
The synthesis, characterization and electrochemical behavior of the layered LiNi0.4Mn0.4Co0.2O2 compound Ngala, J. Katana; Chernova, Natasha A.; Ma, Miaomiao Journal of Materials Chemistry, Vol. 14, Issue 2 https://doi.org/10.1039/b309834f	journal	January 2004
Li/LixNiO2 and Li/LixCoO2 rechargeable systems: comparative study and performance of practical cells Broussely, M.; Perton, F.; Labat, J. Journal of Power Sources, Vol. 43, Issue 1-3 https://doi.org/10.1016/0378-7753(93)80116-7	journal	March 1993
First-Principles and Thermodynamics Study of Compositionally Tuned Complex Metal Oxides: Cation Release from the (001) Surface of Mn-Rich Lithium Nickel Manganese Cobalt Oxide Bennett, Joseph W.; Jones, Diamond T.; Hamers, Robert J. Inorganic Chemistry, Vol. 57, Issue 21 https://doi.org/10.1021/acs.inorgchem.8b01855	journal	October 2018
Preparation, Structure, and Thermal Stability of New Ni _x Co _1-2 _x Mn _x (OH) ₂ (0 ≤ x ≤ ¹ / ₂ ) Phases Jouanneau, S.; Dahn, J. R. Chemistry of Materials, Vol. 15, Issue 2 https://doi.org/10.1021/cm020818e	journal	January 2003
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Nanosize Effect on High-Rate Li-Ion Intercalation in LiCoO ₂ Electrode Okubo, Masashi; Hosono, Eiji; Kim, Jedeok Journal of the American Chemical Society, Vol. 129, Issue 23 https://doi.org/10.1021/ja0681927	journal	June 2007
Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi _{1– x – y} Co _x Mn _y O ₂ and LiNi _{1– x – y} Co _x Al _y O ₂ Chakraborty, Arup; Kunnikuruvan, Sooraj; Kumar, Sandeep Chemistry of Materials, Vol. 32, Issue 3 https://doi.org/10.1021/acs.chemmater.9b04066	journal	January 2020
Dissolution Mechanisms of LiNi _1/3 Mn _1/3 Co _1/3 O ₂ Positive Electrode Material from Lithium-Ion Batteries in Acid Solution Billy, Emmanuel; Joulié, Marion; Laucournet, Richard ACS Applied Materials & Interfaces, Vol. 10, Issue 19 https://doi.org/10.1021/acsami.8b01352	journal	April 2018
Advanced material modulation of nutritional and phytohormone status alleviates damage from soybean sudden death syndrome Ma, Chuanxin; Borgatta, Jaya; Hudson, Blake Geoffrey Nature Nanotechnology, Vol. 15, Issue 12 https://doi.org/10.1038/s41565-020-00776-1	journal	October 2020
Potential Environmental and Human Health Impacts of Rechargeable Lithium Batteries in Electronic Waste Kang, Daniel Hsing Po; Chen, Mengjun; Ogunseitan, Oladele A. Environmental Science & Technology, Vol. 47, Issue 10 https://doi.org/10.1021/es400614y	journal	May 2013
Neck formation between copper spherical particles under single-mode and multimode microwave sintering Demirskyi, D.; Agrawal, D.; Ragulya, A. Materials Science and Engineering: A, Vol. 527, Issue 7-8 https://doi.org/10.1016/j.msea.2009.12.032	journal	March 2010
Core chemistry influences the toxicity of multicomponent metal oxide nanomaterials, lithium nickel manganese cobalt oxide, and lithium cobalt oxide to Daphnia magna : Battery material core chemistry influences aquatic toxicology Bozich, Jared; Hang, Mimi; Hamers, Robert Environmental Toxicology and Chemistry, Vol. 36, Issue 9 https://doi.org/10.1002/etc.3791	journal	April 2017
LixCoO2 (0 Mizushima, K.; Jones, P.; Wiseman, P. Solid State Ionics, Vol. 3-4 https://doi.org/10.1016/0167-2738(81)90077-1	journal	August 1981
Influence of Nanoparticle Morphology on Ion Release and Biological Impact of Nickel Manganese Cobalt Oxide (NMC) Complex Oxide Nanomaterials Hang, Mimi N.; Hudson-Smith, Natalie V.; Clement, Peter L. ACS Applied Nano Materials, Vol. 1, Issue 4 https://doi.org/10.1021/acsanm.8b00187	journal	April 2018
Ab Initio Approach for Prediction of Oxide Surface Structure, Stoichiometry, and Electrocatalytic Activity in Aqueous Solution Rong, Xi; Kolpak, Alexie M. The Journal of Physical Chemistry Letters, Vol. 6, Issue 9 https://doi.org/10.1021/acs.jpclett.5b00509	journal	April 2015
Environmental mineralogy – Understanding element behavior in ecosystems Brown, Gordon E.; Calas, Georges Comptes Rendus Geoscience, Vol. 343, Issue 2-3 https://doi.org/10.1016/j.crte.2010.12.005	journal	February 2011
Chemical and structural instabilities of lithium ion battery cathodes Manthiram, A.; Choi, J. Journal of Power Sources, Vol. 159, Issue 1 https://doi.org/10.1016/j.jpowsour.2006.04.028	journal	September 2006
Calculation of electron inelastic mean free paths (IMFPs) VII. Reliability of the TPP-2M IMFP predictive equation Tanuma, S.; Powell, C. J.; Penn, D. R. Surface and Interface Analysis, Vol. 35, Issue 3 https://doi.org/10.1002/sia.1526	journal	January 2003
Growth-Based Bacterial Viability Assay for Interference-Free and High-Throughput Toxicity Screening of Nanomaterials Qiu, Tian A.; Nguyen, Thu Ha Thi; Hudson-Smith, Natalie V. Analytical Chemistry, Vol. 89, Issue 3 https://doi.org/10.1021/acs.analchem.6b04652	journal	January 2017
Metal Oxide Surfaces and Their Interactions with Aqueous Solutions and Microbial Organisms Brown, Gordon E.; Henrich, Victor E.; Casey, William H. Chemical Reviews, Vol. 99, Issue 1 https://doi.org/10.1021/cr980011z	journal	January 1999
LixCoO2 (0<-1): A new cathode material for batteries of high energy density Mizushima, K.; Jones, P. C.; Wiseman, P. J. Materials Research Bulletin, Vol. 15, Issue 6 https://doi.org/10.1016/0025-5408(80)90012-4	journal	June 1980
DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2 Tamijani, Ali Abbaspour; Bennett, Joseph W.; Jones, Diamond T. https://doi.org/10.26434/chemrxiv.9764774.v1	preprint	September 2019
Oxide surfaces as environmental interfaces Al-Abadleh, Hind A.; Grassian, Vicki H. Surface Science Reports, Vol. 52, Issue 3-4 https://doi.org/10.1016/j.surfrep.2003.09.001	journal	December 2003
Metal Release Mechanism and Electrochemical Properties of Lix(Ni1/3Mn1/3Co1/3)O2 Hudson, Blake G.; Mason, Sara E. Applied Sciences, Vol. 12, Issue 8 https://doi.org/10.3390/app12084065	journal	April 2022
The acute toxicity of nickel to Daphnia magna: Predictive capacity of bioavailability models in artificial and natural waters Deleebeeck, Nele M. E.; De Schamphelaere, Karel A. C.; Heijerick, Dagobert G. Ecotoxicology and Environmental Safety, Vol. 70, Issue 1 https://doi.org/10.1016/j.ecoenv.2007.05.002	journal	May 2008

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complex metal oxide
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density functional theory
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Title: Influence of aluminum incorporation and aqueous conditions on metal ion release of high-Ni transition metal oxide nanomaterials

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