Intercalation mechanism of solvated magnesium electrolytes on spinel cathode surfaces

Jeong, Heonjae; Cheng, Lei

doi:10.1016/j.jpowsour.2024.234227

Title: Intercalation mechanism of solvated magnesium electrolytes on spinel cathode surfaces

Journal Article · 30 April 2024 · Journal of Power Sources

DOI: https://doi.org/10.1016/j.jpowsour.2024.234227 · OSTI ID:2323385

; Cheng, Lei

Not Available

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 2323385

Journal Information:: Journal of Power Sources, Journal Name: Journal of Power Sources Journal Issue: C Vol. 602; ISSN 0378-7753

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (49)

Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
Suppression of Vanadium Oxide Dissolution via Cation Metathesis within a Coordination Supramolecular Network for Durable Aqueous Zn‐V₂O₅ Batteries Tao, Zengren; Cui, Jiawei; Tan, Yuanming Small, Vol. 19, Issue 34 https://doi.org/10.1002/smll.202301620	journal	April 2023
A review on the problems of the solid state ions diffusion in cathodes for rechargeable Mg batteries Levi, E.; Levi, M. D.; Chasid, O. Journal of Electroceramics, Vol. 22, Issue 1-3 https://doi.org/10.1007/s10832-007-9370-5	journal	December 2007
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
Surface stability of spinel MgNi0.5Mn1.5O4 and MgMn2O4 as cathode materials for magnesium ion batteries Jin, Wei; Yin, Guangqiang; Wang, Zhiguo Applied Surface Science, Vol. 385 https://doi.org/10.1016/j.apsusc.2016.05.096	journal	November 2016
Boosting adsorption and dissociation kinetics of magnesium-chloride ion pair via bismuth/indium-based artificial interface Chu, Honghao; Yuan, Ning; Zhang, Kun Applied Surface Science, Vol. 643 https://doi.org/10.1016/j.apsusc.2023.158636	journal	January 2024
Quest for magnesium-sulfur batteries: Current challenges in electrolytes and cathode materials developments Rashad, Muhammad; Asif, Muhammad; Ali, Zeeshan Coordination Chemistry Reviews, Vol. 415 https://doi.org/10.1016/j.ccr.2020.213312	journal	July 2020
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Progress in development of electrolytes for magnesium batteries Deivanayagam, Ramasubramonian; Ingram, Brian J.; Shahbazian-Yassar, Reza Energy Storage Materials, Vol. 21 https://doi.org/10.1016/j.ensm.2019.05.028	journal	September 2019
Ion recognition enables fast Mg–Cl bond dissociation kinetics and better Mg plating/stripping reversibility Yang, Jiacheng; Zhang, Jinlei; Zhang, Kun Journal of Magnesium and Alloys https://doi.org/10.1016/j.jma.2023.09.021	journal	November 2023
25Mg NMR and computational modeling studies of the solvation structures and molecular dynamics in magnesium based liquid electrolytes Hu, Jian Zhi; Rajput, Nav Nidhi; Wan, Chuan Nano Energy, Vol. 46 https://doi.org/10.1016/j.nanoen.2018.01.051	journal	April 2018
Pressure-induced metal–insulator transition in Baldomir, D.; Pardo, V.; Blanco-Canosa, S. Physica B: Condensed Matter, Vol. 403, Issue 5-9 https://doi.org/10.1016/j.physb.2007.10.208	journal	April 2008
Rechargeable magnesium battery: Current status and key challenges for the future Saha, Partha; Datta, Moni Kanchan; Velikokhatnyi, Oleg I. Progress in Materials Science, Vol. 66 https://doi.org/10.1016/j.pmatsci.2014.04.001	journal	October 2014
Mg Desolvation and Intercalation Mechanism at the Mo ₆ S ₈ Chevrel Phase Surface Wan, Liwen F.; Perdue, Brian R.; Apblett, Christopher A. Chemistry of Materials, Vol. 27, Issue 17 https://doi.org/10.1021/acs.chemmater.5b01907	journal	August 2015
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele Chemistry of Materials, Vol. 27, Issue 17 https://doi.org/10.1021/acs.chemmater.5b02342	journal	August 2015
First-Principles Study of the Voltage Profile and Mobility of Mg Intercalation in a Chromium Oxide Spinel Chen, Tina; Sai Gautam, Gopalakrishnan; Huang, Wenxuan Chemistry of Materials, Vol. 30, Issue 1 https://doi.org/10.1021/acs.chemmater.7b04038	journal	December 2017
Probing Electrochemical Mg-Ion Activity in MgCr _{2– x} V _x O ₄ Spinel Oxides Kwon, Bob Jin; Lau, Ka-Cheong; Park, Haesun Chemistry of Materials, Vol. 32, Issue 3 https://doi.org/10.1021/acs.chemmater.9b04206	journal	December 2019
Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges Canepa, Pieremanuele; Sai Gautam, Gopalakrishnan; Hannah, Daniel C. Chemical Reviews, Vol. 117, Issue 5 https://doi.org/10.1021/acs.chemrev.6b00614	journal	February 2017
Mg Intercalation in Layered and Spinel Host Crystal Structures for Mg Batteries Emly, Alexandra; Van der Ven, Anton Inorganic Chemistry, Vol. 54, Issue 9 https://doi.org/10.1021/acs.inorgchem.5b00188	journal	April 2015
Confession of a Magnesium Battery Bucur, Claudiu B.; Gregory, Thomas; Oliver, Allen G. The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01219	journal	August 2015
Role of Structural H ₂ O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V ₂ O ₅ Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Richards, William Davidson Nano Letters, Vol. 16, Issue 4 https://doi.org/10.1021/acs.nanolett.5b05273	journal	March 2016
Electrolyte Reactivity on the MgV₂O₄ Cathode Surface Jeong, Heonjae; Nguyen, Dan-Thien; Yang, Yingjie ACS Applied Materials & Interfaces, Vol. 15, Issue 41 https://doi.org/10.1021/acsami.3c07875	journal	October 2023
Adsorption and Thermal Decomposition of Electrolytes on Nanometer Magnesium Oxide: An in Situ ¹³ C MAS NMR Study Hu, Jian Zhi; Jaegers, Nicholas R.; Chen, Ying ACS Applied Materials & Interfaces, Vol. 11, Issue 42 https://doi.org/10.1021/acsami.9b11888	journal	September 2019
High Capacity for Mg ²⁺ Deintercalation in Spinel Vanadium Oxide Nanocrystals Hu, Linhua; Jokisaari, Jacob R.; Kwon, Bob Jin ACS Energy Letters, Vol. 5, Issue 8 https://doi.org/10.1021/acsenergylett.0c01189	journal	July 2020
Current Design Strategies for Rechargeable Magnesium-Based Batteries Zhang, Jinlei; Chang, Zeyu; Zhang, Zhonghua ACS Nano, Vol. 15, Issue 10 https://doi.org/10.1021/acsnano.1c06530	journal	October 2021
Magnesium(II) Bis(trifluoromethane sulfonyl) Imide-Based Electrolytes with Wide Electrochemical Windows for Rechargeable Magnesium Batteries Ha, Se-Young; Lee, Yong-Won; Woo, Sang Won ACS Applied Materials & Interfaces, Vol. 6, Issue 6, p. 4063-4073 https://doi.org/10.1021/am405619v	journal	March 2014
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Corrosion as the origin of limited lifetime of vanadium oxide-based aqueous zinc ion batteries Kim, Yangmoon; Park, Youngbin; Kim, Minkwan Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-29987-x	journal	May 2022
Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations Liu, Miao; Rong, Ziqin; Malik, Rahul Energy & Environmental Science, Vol. 8, Issue 3 https://doi.org/10.1039/C4EE03389B	journal	January 2015
A systematic study of ²⁵ Mg NMR in paramagnetic transition metal oxides: applications to Mg-ion battery materials Lee, Jeongjae; Seymour, Ieuan D.; Pell, Andrew J. Physical Chemistry Chemical Physics, Vol. 19, Issue 1 https://doi.org/10.1039/C6CP06338A	journal	January 2017
Three-dimensional hollow spheres of the tetragonal-spinel MgMn ₂ O ₄ cathode for high-performance magnesium ion batteries Tao, Shi; Huang, Weifeng; Liu, Yushen Journal of Materials Chemistry A, Vol. 6, Issue 18 https://doi.org/10.1039/C8TA02284D	journal	January 2018
The origin of anode–electrolyte interfacial passivation in rechargeable Mg-metal batteries Zhang, Jinlei; Liu, Jing; Wang, Min Energy & Environmental Science, Vol. 16, Issue 3 https://doi.org/10.1039/D2EE03270H	journal	January 2023
Synergy between the coordination and trace ionization of co-solvents enables reversible magnesium electroplating/stripping behavior Wang, Min; Sun, Wenhao; Zhang, Kun Energy & Environmental Science, Vol. 17, Issue 2 https://doi.org/10.1039/D3EE02450D	journal	January 2024
Mg rechargeable batteries: an on-going challenge Yoo, Hyun Deog; Shterenberg, Ivgeni; Gofer, Yosef Energy & Environmental Science, Vol. 6, Issue 8, p. 2265-2279 https://doi.org/10.1039/c3ee40871j	journal	January 2013
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
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
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
Computer modeling investigation of MgV ₂ O ₄ for Mg-ion batteries Kuganathan, Navaratnarajah; Davazoglou, Konstantinos; Chroneos, Alexander Journal of Applied Physics, Vol. 127, Issue 3 https://doi.org/10.1063/1.5139114	journal	January 2020
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
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
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
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
Electrolyte Solutions for Rechargeable Magnesium Batteries Based on Organomagnesium Chloroaluminate Complexes Aurbach, Doron; Gizbar, Haim; Schechter, Alex Journal of The Electrochemical Society, Vol. 149, Issue 2, p. A115-A121 https://doi.org/10.1149/1.1429925	journal	January 2002
Evaluation of (CF ₃ SO ₂ ) ₂ N ⁻ (TFSI) Based Electrolyte Solutions for Mg Batteries Shterenberg, Ivgeni; Salama, Michael; Yoo, Hyun Deog Journal of The Electrochemical Society, Vol. 162, Issue 13 https://doi.org/10.1149/2.0161513jes	journal	January 2015
Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents Okoshi, Masaki; Yamada, Yuki; Yamada, Atsuo Journal of The Electrochemical Society, Vol. 160, Issue 11 https://doi.org/10.1149/2.074311jes	journal	January 2013
Electronic and Bonding Properties of LiMn ₂ O ₄ Spinel with Different Surface Orientations and Doping Elements and Their Effects on Manganese Dissolution Lee, Yoon Koo; Park, Jonghyun; Lu, Wei Journal of The Electrochemical Society, Vol. 163, Issue 7 https://doi.org/10.1149/2.0991607jes	journal	January 2016
Magnesium batteries: Current state of the art, issues and future perspectives Mohtadi, Rana; Mizuno, Fuminori Beilstein Journal of Nanotechnology, Vol. 5 https://doi.org/10.3762/bjnano.5.143	journal	January 2014

Similar Records

Reversible Magnesium Intercalation into a Layered Oxyfluoride Cathode

Journal Article · 2016 · Chemistry of Materials · OSTI ID:1390902

Incorvati, Jared T.; Wan, Liwen F.; Key, Baris; +8 more

Synthesis and electrochemical study of Mg1.5MnO3: A defect spinel cathode for rechargeable magnesium battery

Journal Article · 2015 · Materials Science and Engineering. B, Solid-State Materials for Advanced Technology · OSTI ID:1250049

Saha, Partha; Jampani, Prashanth H.; Hong, DaeHo; +5 more

Direct Observation of Reversible Magnesium Ion Intercalation into a Spinel Oxide Host

Journal Article · 2015 · Advanced Materials · OSTI ID:1248946

Kim, Chunjoong; Phillips, Patrick J.; Key, Baris; +10 more

Title: Intercalation mechanism of solvated magnesium electrolytes on spinel cathode surfaces

Citation Formats

References (49)

Similar Records

Related Subjects