Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries
Abstract
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.
- Authors:
-
[1];
[2];
[2];
[1];
[2];
- 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
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1475005
- Grant/Contract Number:
- AC02-05CH11231; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemComm
- Additional Journal Information:
- Journal Volume: 53; Journal Issue: 57; Journal ID: ISSN 1359-7345
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE
Citation Formats
Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C., Scullin, William, Persson, Kristin A., and Ceder, Gerbrand. Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries. United States: N. p., 2017.
Web. doi:10.1039/c7cc02903a.
Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C., Scullin, William, Persson, Kristin A., & Ceder, Gerbrand. Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries. United States. https://doi.org/10.1039/c7cc02903a
Rong, Ziqin, Xiao, Penghao, Liu, Miao, Huang, Wenxuan, Hannah, Daniel C., Scullin, William, Persson, Kristin A., and Ceder, Gerbrand. Mon .
"Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries". United States. https://doi.org/10.1039/c7cc02903a. https://www.osti.gov/servlets/purl/1475005.
@article{osti_1475005,
title = {Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries},
author = {Rong, Ziqin and Xiao, Penghao and Liu, Miao and Huang, Wenxuan and Hannah, Daniel C. and Scullin, William and Persson, Kristin A. and Ceder, Gerbrand},
abstractNote = {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.},
doi = {10.1039/c7cc02903a},
journal = {ChemComm},
number = 57,
volume = 53,
place = {United States},
year = {Mon Jun 26 00:00:00 EDT 2017},
month = {Mon Jun 26 00:00:00 EDT 2017}
}
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Works referenced in this record:
Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes
journal, April 2015
- Canepa, Pieremanuele; Gautam, Gopalakrishnan Sai; Malik, Rahul
- Chemistry of Materials, Vol. 27, Issue 9
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures
journal, August 2015
- Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele
- Chemistry of Materials, Vol. 27, Issue 17
More accurate generalized gradient approximation for solids
journal, June 2006
- Wu, Zhigang; Cohen, R. E.
- Physical Review B, Vol. 73, Issue 23
Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations
journal, September 2014
- Mo, Yifei; Ong, Shyue Ping; Ceder, Gerbrand
- Chemistry of Materials, Vol. 26, Issue 18
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Computational predictions of energy materials using density functional theory
journal, January 2016
- Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A.
- Nature Reviews Materials, Vol. 1, Issue 1
Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges
journal, February 2017
- Canepa, Pieremanuele; Sai Gautam, Gopalakrishnan; Hannah, Daniel C.
- Chemical Reviews, Vol. 117, Issue 5
A high capacity thiospinel cathode for Mg batteries
journal, January 2016
- Sun, Xiaoqi; Bonnick, Patrick; Duffort, Victor
- Energy & Environmental Science, Vol. 9, Issue 7
Bismuth(V) iron(III) tris(phosphate) oxide
journal, November 2000
- Benabad, Aicha; Bakhous, Karima; Cherkaoui, Fatima
- Acta Crystallographica Section C Crystal Structure Communications, Vol. 56, Issue 11
Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations
journal, January 2015
- Liu, Miao; Rong, Ziqin; Malik, Rahul
- Energy & Environmental Science, Vol. 8, Issue 3
Ab initio molecular dynamics for open-shell transition metals
journal, November 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 48, Issue 17
Transition state theory description of surface self‐diffusion: Comparison with classical trajectory results
journal, June 1984
- Voter, Arthur F.; Doll, Jimmie D.
- The Journal of Chemical Physics, Vol. 80, Issue 11
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
journal, January 2011
- Ong, Shyue Ping; Chevrier, Vincent L.; Hautier, Geoffroy
- Energy & Environmental Science, Vol. 4, Issue 9
Enhanced Charge-Transfer Kinetics by Anion Surface Modification of LiFePO 4
journal, August 2012
- Park, Kyu-Sung; Xiao, Penghao; Kim, So-Yeon
- Chemistry of Materials, Vol. 24, Issue 16
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials
journal, August 2016
- Rong, Ziqin; Kitchaev, Daniil; Canepa, Pieremanuele
- The Journal of Chemical Physics, Vol. 145, Issue 7
Quantum and thermal effects in dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems
journal, February 1994
- Mills, Greg; Jónsson, Hannes
- Physical Review Letters, Vol. 72, Issue 7
The iron phosphate CaFe 3 (PO 4 ) 3 O
journal, July 2009
- Hidouri, Mourad; Ben Amara, Mongi
- Acta Crystallographica Section E Structure Reports Online, Vol. 65, Issue 8
Particle Size Dependence of the Ionic Diffusivity
journal, October 2010
- Malik, Rahul; Burch, Damian; Bazant, Martin
- Nano Letters, Vol. 10, Issue 10
Evaluation of sulfur spinel compounds for multivalent battery cathode applications
journal, January 2016
- Liu, Miao; Jain, Anubhav; Rong, Ziqin
- Energy & Environmental Science, Vol. 9, Issue 10
Li−Fe−P−O 2 Phase Diagram from First Principles Calculations
journal, February 2008
- Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo
- Chemistry of Materials, Vol. 20, Issue 5
Prototype systems for rechargeable magnesium batteries
journal, October 2000
- Aurbach, D.; Lu, Z.; Schechter, A.
- Nature, Vol. 407, Issue 6805, p. 724-727
Formation enthalpies by mixing GGA and GGA calculations
journal, July 2011
- Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping
- Physical Review B, Vol. 84, Issue 4
Calculations of Li-Ion Diffusion in Olivine Phosphates
journal, September 2011
- Dathar, Gopi Krishna Phani; Sheppard, Daniel; Stevenson, Keith J.
- Chemistry of Materials, Vol. 23, Issue 17
Computational understanding of Li-ion batteries
journal, March 2016
- Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand
- npj Computational Materials, Vol. 2, Issue 1
Energetics of polymorphs in density functional theory
journal, January 2016
- Kitchaev, Daniil A.; Peng, Haowei; Liu, Yun
- Physical Review B, Vol. 93, Issue 4
Reversible work transition state theory: application to dissociative adsorption of hydrogen
journal, February 1995
- Mills, Gregory; Jónsson, Hannes; Schenter, Gregory K.
- Surface Science, Vol. 324, Issue 2-3
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Quest for Nonaqueous Multivalent Secondary Batteries: Magnesium and Beyond
journal, October 2014
- Muldoon, John; Bucur, Claudiu B.; Gregory, Thomas
- Chemical Reviews, Vol. 114, Issue 23
Electrochemistry of Hollandite α-MnO 2 : Li-Ion and Na-Ion Insertion and Li 2 O Incorporation
journal, June 2013
- Tompsett, David A.; Islam, M. Saiful
- Chemistry of Materials, Vol. 25, Issue 12
Mg rechargeable batteries: an on-going challenge
journal, January 2013
- Yoo, Hyun Deog; Shterenberg, Ivgeni; Gofer, Yosef
- Energy & Environmental Science, Vol. 6, Issue 8, p. 2265-2279
Oxidation energies of transition metal oxides within the framework
journal, May 2006
- Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review B, Vol. 73, Issue 19
Investigation of Yttrium and Polyvalent Ion Intercalation into Nanocrystalline Vanadium Oxide
journal, January 2001
- Amatucci, G. G.; Badway, F.; Singhal, A.
- Journal of The Electrochemical Society, Vol. 148, Issue 8
Opportunities and challenges for first-principles materials design and applications to Li battery materials
journal, September 2010
- Ceder, Gerbrand
- MRS Bulletin, Vol. 35, Issue 9
Si/Ge Double-Layered Nanotube Array as a Lithium Ion Battery Anode
journal, December 2011
- Song, Taeseup; Cheng, Huanyu; Choi, Heechae
- ACS Nano, Vol. 6, Issue 1
A new iron oxophosphate SrFe3(PO4)3O with chain-like structure
journal, February 2003
- Morozov, V. A.; Pokholok, K. V.; Lazoryak, B. I.
- Journal of Solid State Chemistry, Vol. 170, Issue 2
An overview of spatial microscopic and accelerated kinetic Monte Carlo methods
journal, February 2007
- Chatterjee, Abhijit; Vlachos, Dionisios G.
- Journal of Computer-Aided Materials Design, Vol. 14, Issue 2
The Intercalation Phase Diagram of Mg in V 2 O 5 from First-Principles
journal, May 2015
- Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Abdellahi, Aziz
- Chemistry of Materials, Vol. 27, Issue 10
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
journal, December 2001
- Henkelman, Graeme; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 115, Issue 21
Electrochemical and Spectroscopic Analysis of Mg 2+ Intercalation into Thin Film Electrodes of Layered Oxides: V 2 O 5 and MoO 3
journal, August 2013
- Gershinsky, Gregory; Yoo, Hyun Deog; Gofer, Yosef
- Langmuir, Vol. 29, Issue 34
The thermodynamic scale of inorganic crystalline metastability
journal, November 2016
- Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
- Science Advances, Vol. 2, Issue 11
Works referencing / citing this record:
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journal, July 2019
- Elbaz, Yuval; Furman, David; Caspary Toroker, Maytal
- Advanced Functional Materials
Controlled hydroxy-fluorination reaction of anatase to promote Mg 2+ mobility in rechargeable magnesium batteries
journal, January 2018
- Ma, Jiwei; Koketsu, Toshinari; Morgan, Benjamin. J.
- Chemical Communications, Vol. 54, Issue 72
Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries
journal, January 2020
- Koettgen, Julius; Bartel, Christopher J.; Ceder, Gerbrand
- Chemical Communications, Vol. 56, Issue 13
First-principles study of VPO 4 O as a cathode material for rechargeable Mg batteries
journal, January 2019
- Wu, Jiandong; Gao, Guohua; Wu, Guangming
- Physical Chemistry Chemical Physics, Vol. 21, Issue 9
Potassium Salts Based Non-Aqueous Electrolytes for Electrical Double Layer Capacitors: A Comparison with LiPF 6 and NaPF 6 Based Electrolytes
journal, January 2018
- Thomberg, T.; Väli, R.; Eskusson, J.
- Journal of The Electrochemical Society, Vol. 165, Issue 16