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Title: A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations

Abstract

A novel poly-anion Li 2 MnSiO 4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [2];  [1]; ORCiD logo [1]; ORCiD logo [3]
  1. Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China
  2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA
  3. Department of Physics, Virginia Commonwealth University, Richmond, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1529417
Grant/Contract Number:  
FG02-96ER45579
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Name: Journal of Materials Chemistry. A Journal Volume: 7 Journal Issue: 27; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, and Jena, Puru. A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations. United Kingdom: N. p., 2019. Web. doi:10.1039/C9TA03369F.
Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, & Jena, Puru. A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations. United Kingdom. doi:10.1039/C9TA03369F.
Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, and Jena, Puru. Tue . "A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations". United Kingdom. doi:10.1039/C9TA03369F.
@article{osti_1529417,
title = {A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations},
author = {Wang, Shuo and Liu, Junyi and Qie, Yu and Gong, Sheng and Zhang, Cunzhi and Sun, Qiang and Jena, Puru},
abstractNote = {A novel poly-anion Li 2 MnSiO 4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.},
doi = {10.1039/C9TA03369F},
journal = {Journal of Materials Chemistry. A},
number = 27,
volume = 7,
place = {United Kingdom},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9TA03369F

Citation Metrics:
Cited by: 1 work
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Metal chalcogenides as reversible electrodes in nonaqueous lithium batteries
journal, July 1977


Polyanionic (Phosphates, Silicates, Sulfates) Frameworks as Electrode Materials for Rechargeable Li (or Na) Batteries
journal, June 2013

  • Masquelier, Christian; Croguennec, Laurence
  • Chemical Reviews, Vol. 113, Issue 8
  • DOI: 10.1021/cr3001862

Density Functional Investigation on Li 2 MnO 3
journal, October 2012

  • Xiao, Ruijuan; Li, Hong; Chen, Liquan
  • Chemistry of Materials, Vol. 24, Issue 21
  • DOI: 10.1021/cm3027219

Materials discovery at high pressures
journal, February 2017


Projector augmented-wave method
journal, December 1994


Modification in the electronic structure of cobalt bronze LixCoO2 and the resulting electrochemical properties
journal, October 1989


Caesium in high oxidation states and as a p-block element
journal, September 2013


GGA + U description of lithium intercalation into anatase TiO 2
journal, October 2010


Modification of Li 2 MnSiO 4 cathode materials for lithium-ion batteries: a review
journal, January 2017

  • Cheng, Qiaohuan; He, Wen; Zhang, Xudong
  • Journal of Materials Chemistry A, Vol. 5, Issue 22
  • DOI: 10.1039/C7TA00034K

Design of electrolyte solutions for Li and Li-ion batteries: a review
journal, November 2004


Nanostructured electrodes for lithium-ion and lithium-air batteries: the latest developments, challenges, and perspectives
journal, November 2011

  • Song, Min-Kyu; Park, Soojin; Alamgir, Faisal M.
  • Materials Science and Engineering: R: Reports, Vol. 72, Issue 11
  • DOI: 10.1016/j.mser.2011.06.001

High voltage spinel oxides for Li-ion batteries: From the material research to the application
journal, April 2009


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


A little bit of lithium does a lot for hydrogen
journal, October 2009

  • Zurek, E.; Hoffmann, R.; Ashcroft, N. W.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 42
  • DOI: 10.1073/pnas.0908262106

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
journal, September 2011

  • Mueller, Tim; Hautier, Geoffroy; Jain, Anubhav
  • Chemistry of Materials, Vol. 23, Issue 17
  • DOI: 10.1021/cm200753g

Inorganic solid Li ion conductors: An overview
journal, June 2009


Crystal structures and elastic properties of superhard Ir N 2 and Ir N 3 from first principles
journal, August 2007


Theory of layered-structure formation in peritectic systems
journal, June 1995

  • Trivedi, R.
  • Metallurgical and Materials Transactions A, Vol. 26, Issue 6
  • DOI: 10.1007/BF02647608

Statistical variances of diffusional properties from ab initio molecular dynamics simulations
journal, April 2018


First principles computational materials design for energy storage materials in lithium ion batteries
journal, January 2009

  • Meng, Ying Shirley; Arroyo-de Dompablo, M. Elena
  • Energy & Environmental Science, Vol. 2, Issue 6
  • DOI: 10.1039/b901825e

Discovery of a high-pressure phase of rutile-like CoO 2 and its potential as a cathode material
journal, January 2018

  • Wang, Shuo; Liu, Junyi; Qie, Yu
  • Journal of Materials Chemistry A, Vol. 6, Issue 38
  • DOI: 10.1039/C8TA05840G

Interstitial Lithium Diffusion Pathways in γ-LiAlO 2 : A Computational Study
journal, October 2015


Recent advances of high-pressure generation in a multianvil apparatus using sintered diamond anvils
journal, January 2011


New allotropes of Li 2 MnO 3 as cathode materials with better cycling performance predicted in high pressure synthesis
journal, January 2017

  • Wang, Shuo; Liu, Junyi; Sun, Qiang
  • Journal of Materials Chemistry A, Vol. 5, Issue 32
  • DOI: 10.1039/C7TA04941B

Recent advances in the research of polyanion-type cathode materials for Li-ion batteries
journal, January 2011

  • Gong, Zhengliang; Yang, Yong
  • Energy & Environmental Science, Vol. 4, Issue 9
  • DOI: 10.1039/c0ee00713g

Phase Stability and Transport Mechanisms in Antiperovskite Li 3 OCl and Li 3 OBr Superionic Conductors
journal, November 2013

  • Emly, Alexandra; Kioupakis, Emmanouil; Van der Ven, Anton
  • Chemistry of Materials, Vol. 25, Issue 23
  • DOI: 10.1021/cm4016222

Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material
journal, February 2005


Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015

  • Drozdov, A. P.; Eremets, M. I.; Troyan, I. A.
  • Nature, Vol. 525, Issue 7567
  • DOI: 10.1038/nature14964

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes
journal, May 2014

  • Urban, Alexander; Lee, Jinhyuk; Ceder, Gerbrand
  • Advanced Energy Materials, Vol. 4, Issue 13
  • DOI: 10.1002/aenm.201400478

Recent progress in the development of Li2MnSiO4 cathode materials
journal, May 2014


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Origin of Poor Cyclability in Li 2 MnSiO 4 from First-Principles Calculations: Layer Exfoliation and Unstable Cycled Structure
journal, June 2014

  • Lee, Hosik; Park, Soon-Dong; Moon, Janghyuk
  • Chemistry of Materials, Vol. 26, Issue 13
  • DOI: 10.1021/cm500803e

First-Principle Study of the Intercalation Process in the Li x V 2 O 5 System
journal, May 2003

  • Rocquefelte, Xavier; Boucher, Florent; Gressier, Pascal
  • Chemistry of Materials, Vol. 15, Issue 9
  • DOI: 10.1021/cm021254h

Li2MnSiO4 as a potential Li-battery cathode material
journal, December 2007


Advances in high-capacity Li 2 MSiO 4 (M = Mn, Fe, Co, Ni, …) cathode materials for lithium-ion batteries
journal, January 2015


On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M=Fe, Mn, Co, Ni)
journal, August 2006


First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Relationship between Phase Transition Involving Cationic Exchange and Charge–Discharge Rate in Li 2 FeSiO 4
journal, January 2014

  • Masese, Titus; Orikasa, Yuki; Tassel, Cédric
  • Chemistry of Materials, Vol. 26, Issue 3
  • DOI: 10.1021/cm403134q

First-principles study of Li ion diffusion in LiFePO 4
journal, March 2004


Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox
journal, December 2017


Layered Lithium Insertion Material of LiNi 1/2 Mn 1/2 O 2 : A Possible Alternative to LiCoO 2 for Advanced Lithium-Ion Batteries
journal, August 2001

  • Ohzuku, Tsutomu; Makimura, Yoshinari
  • Chemistry Letters, Vol. 30, Issue 8
  • DOI: 10.1246/cl.2001.744

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
journal, September 2006


First-principles investigation of Li ion diffusion in Li2FeSiO4
journal, October 2013