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Theoretical Study of the Structural Evolution of a Na 2 FeMn(CN) 6 Cathode upon Na Intercalation

Journal Article · · Chemistry of Materials
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  1. Department of Chemistry and the Institute for Computational and Engineering Sciences and ‡Texas Material Institute and Materials Science and Engineering Program, University of Texas at Austin, Austin, Texas 78712, United States
+ Show Author Affiliations
Not Available
Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Understanding Charge Separation and Transfer at Interfaces in Energy Materials (CST)
Sponsoring Organization:
USDOE Advanced Research Projects Agency - Energy (ARPA-E); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0001091
OSTI ID:
1179738
Alternate ID(s):
OSTI ID: 1370058
Journal Information:
Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 10 Vol. 27; ISSN 0897-4756
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

References (22)

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Sodium Intercalation Behavior of Layered Na x NbS 2 (0 ≤ x ≤ 1) journal April 2013
Research Development on Sodium-Ion Batteries journal October 2014
Non-Prussian Blue Structures and Magnetic Ordering of Na 2 Mn II [Mn II (CN) 6 ] and Na 2 Mn II [Mn II (CN) 6 ]·2H 2 O journal January 2012
The Li-Ion Rechargeable Battery: A Perspective journal January 2013
Removal of Interstitial H 2 O in Hexacyanometallates for a Superior Cathode of a Sodium-Ion Battery journal February 2015
First-Principles Study of Alkali and Alkaline Earth Ion Intercalation in Iron Hexacyanoferrate: The Important Role of Ionic Radius journal October 2013
Materials Challenges and Opportunities of Lithium Ion Batteries journal January 2011
Coherency Strain and the Kinetics of Phase Separation in LiFePO 4 Nanoparticles journal February 2012
Lithium deintercalation in LiFePO4 nanoparticles via a domino-cascade model journal July 2008
Prussian blue: a new framework of electrode materials for sodium batteries journal January 2012
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
A generalized solid-state nudged elastic band method journal February 2012
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Ab initiomolecular dynamics for liquid metals journal January 1993
Projector augmented-wave method journal December 1994
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
First-principles prediction of redox potentials in transition-metal compounds with LDA + U journal December 2004
Calculation of the lattice constant of solids with semilocal functionals journal February 2009
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds journal August 2010

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25 ENERGY STORAGE