Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries

Rong, Ziqin; Xiao, Penghao; Liu, Miao; Huang, Wenxuan; Hannah, Daniel C.; Scullin, William; Persson, Kristin A.; Ceder, Gerbrand

doi:10.1039/c7cc02903a

Title: Fast Mg²⁺ diffusion in Mo₃(PO₄)₃O for Mg batteries

Journal Article · Mon Jun 26 00:00:00 EDT 2017 · ChemComm

DOI:https://doi.org/10.1039/c7cc02903a· OSTI ID:1475005

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^[2]; Scullin, William ^[3]; Persson, Kristin A. ^[4]; Ceder, Gerbrand ^[4]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
Argonne National Lab. (ANL), Argonne, IL (United States). Leadership Computing Facility
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering

In this work, we identify a new potential Mg battery cathode structure Mo₃(PO₄)₃O, which is predicted to exhibit ultra-fast Mg²⁺ diffusion and relatively high voltage based on first-principles density functional theory calculations. Nudged elastic band calculations reveal that the migration barrier of the percolation channel is only ~80 meV, which is remarkably low, and comparable to the best Li-ion conductors. This low barrier is verified by ab initio molecular dynamics and kinetic Monte Carlo simulations. The voltage and specific energy are predicted to be ~1.98 V and ~173 W h kg^-1, respectively. If confirmed by experiments, this material would have the highest known Mg mobility among inorganic compounds.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

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

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1475005

Journal Information:: ChemComm, Vol. 53, Issue 57; ISSN 1359-7345

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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References (40)

Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes Canepa, Pieremanuele; Gautam, Gopalakrishnan Sai; Malik, Rahul Chemistry of Materials, Vol. 27, Issue 9 https://doi.org/10.1021/acs.chemmater.5b00389	journal	April 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
More accurate generalized gradient approximation for solids Wu, Zhigang; Cohen, R. E. Physical Review B, Vol. 73, Issue 23 https://doi.org/10.1103/PhysRevB.73.235116	journal	June 2006
Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations Mo, Yifei; Ong, Shyue Ping; Ceder, Gerbrand Chemistry of Materials, Vol. 26, Issue 18 https://doi.org/10.1021/cm501563f	journal	September 2014
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Computational predictions of energy materials using density functional theory Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A. Nature Reviews Materials, Vol. 1, Issue 1 https://doi.org/10.1038/natrevmats.2015.4	journal	January 2016
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
A high capacity thiospinel cathode for Mg batteries Sun, Xiaoqi; Bonnick, Patrick; Duffort, Victor Energy & Environmental Science, Vol. 9, Issue 7 https://doi.org/10.1039/C6EE00724D	journal	January 2016
Bismuth(V) iron(III) tris(phosphate) oxide Benabad, Aicha; Bakhous, Karima; Cherkaoui, Fatima Acta Crystallographica Section C Crystal Structure Communications, Vol. 56, Issue 11 https://doi.org/10.1107/S010827010000977X	journal	November 2000
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
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Transition state theory description of surface self‐diffusion: Comparison with classical trajectory results Voter, Arthur F.; Doll, Jimmie D. The Journal of Chemical Physics, Vol. 80, Issue 11 https://doi.org/10.1063/1.446610	journal	June 1984
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials Ong, Shyue Ping; Chevrier, Vincent L.; Hautier, Geoffroy Energy & Environmental Science, Vol. 4, Issue 9 https://doi.org/10.1039/c1ee01782a	journal	January 2011
Enhanced Charge-Transfer Kinetics by Anion Surface Modification of LiFePO ₄ Park, Kyu-Sung; Xiao, Penghao; Kim, So-Yeon Chemistry of Materials, Vol. 24, Issue 16 https://doi.org/10.1021/cm301569m	journal	August 2012
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials Rong, Ziqin; Kitchaev, Daniil; Canepa, Pieremanuele The Journal of Chemical Physics, Vol. 145, Issue 7 https://doi.org/10.1063/1.4960790	journal	August 2016
Quantum and thermal effects in $H_{2}$ dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems Mills, Greg; Jónsson, Hannes Physical Review Letters, Vol. 72, Issue 7 https://doi.org/10.1103/PhysRevLett.72.1124	journal	February 1994
The iron phosphate CaFe ₃ (PO ₄ ) ₃ O Hidouri, Mourad; Ben Amara, Mongi Acta Crystallographica Section E Structure Reports Online, Vol. 65, Issue 8 https://doi.org/10.1107/S160053680902827X	journal	July 2009
Particle Size Dependence of the Ionic Diffusivity Malik, Rahul; Burch, Damian; Bazant, Martin Nano Letters, Vol. 10, Issue 10 https://doi.org/10.1021/nl1023595	journal	October 2010
Evaluation of sulfur spinel compounds for multivalent battery cathode applications Liu, Miao; Jain, Anubhav; Rong, Ziqin Energy & Environmental Science, Vol. 9, Issue 10 https://doi.org/10.1039/C6EE01731B	journal	January 2016
Li−Fe−P−O ₂ Phase Diagram from First Principles Calculations Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo Chemistry of Materials, Vol. 20, Issue 5 https://doi.org/10.1021/cm702327g	journal	February 2008
Prototype systems for rechargeable magnesium batteries Aurbach, D.; Lu, Z.; Schechter, A. Nature, Vol. 407, Issue 6805, p. 724-727 https://doi.org/10.1038/35037553	journal	October 2000
Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045115	journal	July 2011
Calculations of Li-Ion Diffusion in Olivine Phosphates Dathar, Gopi Krishna Phani; Sheppard, Daniel; Stevenson, Keith J. Chemistry of Materials, Vol. 23, Issue 17 https://doi.org/10.1021/cm201604g	journal	September 2011
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
Energetics of ${MnO}_{2}$ polymorphs in density functional theory Kitchaev, Daniil A.; Peng, Haowei; Liu, Yun Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045132	journal	January 2016
Reversible work transition state theory: application to dissociative adsorption of hydrogen Mills, Gregory; Jónsson, Hannes; Schenter, Gregory K. Surface Science, Vol. 324, Issue 2-3 https://doi.org/10.1016/0039-6028(94)00731-4	journal	February 1995
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
Quest for Nonaqueous Multivalent Secondary Batteries: Magnesium and Beyond Muldoon, John; Bucur, Claudiu B.; Gregory, Thomas Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr500049y	journal	October 2014
Electrochemistry of Hollandite α-MnO ₂ : Li-Ion and Na-Ion Insertion and Li ₂ O Incorporation Tompsett, David A.; Islam, M. Saiful Chemistry of Materials, Vol. 25, Issue 12 https://doi.org/10.1021/cm400864n	journal	June 2013
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
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
Investigation of Yttrium and Polyvalent Ion Intercalation into Nanocrystalline Vanadium Oxide Amatucci, G. G.; Badway, F.; Singhal, A. Journal of The Electrochemical Society, Vol. 148, Issue 8 https://doi.org/10.1149/1.1383777	journal	January 2001
Opportunities and challenges for first-principles materials design and applications to Li battery materials Ceder, Gerbrand MRS Bulletin, Vol. 35, Issue 9 https://doi.org/10.1557/mrs2010.681	journal	September 2010
Si/Ge Double-Layered Nanotube Array as a Lithium Ion Battery Anode Song, Taeseup; Cheng, Huanyu; Choi, Heechae ACS Nano, Vol. 6, Issue 1 https://doi.org/10.1021/nn203572n	journal	December 2011
A new iron oxophosphate SrFe3(PO4)3O with chain-like structure Morozov, V. A.; Pokholok, K. V.; Lazoryak, B. I. Journal of Solid State Chemistry, Vol. 170, Issue 2 https://doi.org/10.1016/S0022-4596(02)00133-0	journal	February 2003
An overview of spatial microscopic and accelerated kinetic Monte Carlo methods Chatterjee, Abhijit; Vlachos, Dionisios G. Journal of Computer-Aided Materials Design, Vol. 14, Issue 2 https://doi.org/10.1007/s10820-006-9042-9	journal	February 2007
The Intercalation Phase Diagram of Mg in V ₂ O ₅ from First-Principles Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Abdellahi, Aziz Chemistry of Materials, Vol. 27, Issue 10 https://doi.org/10.1021/acs.chemmater.5b00957	journal	May 2015
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 115, Issue 21 https://doi.org/10.1063/1.1415500	journal	December 2001
Electrochemical and Spectroscopic Analysis of Mg ²⁺ Intercalation into Thin Film Electrodes of Layered Oxides: V ₂ O ₅ and MoO ₃ Gershinsky, Gregory; Yoo, Hyun Deog; Gofer, Yosef Langmuir, Vol. 29, Issue 34 https://doi.org/10.1021/la402391f	journal	August 2013
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016

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