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Title: Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode

Journal Article · · Electrochimica Acta
 [1];  [1];  [2];  [2];  [3];  [1];  [2];  [2];  [2];  [2];  [2];  [1];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Xiamen Univ., Xiamen (China)
  3. Univ. of Science and Technology of China, Anhui (China)
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Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we report a group of sodium iron orthosilicates Na2FeSiO4. Their crystal structures are characterized by a diamond-like Fe-Si network. The Fe-Si network is quite robust against the charge/discharge process, which explains the high structural stability observed in experiment. Furthermore, using the density functional theory within the GGA + U framework and X-ray diffraction studies, the crystal structures and structural stabilities during the sodium extraction/re-insertion process are systematically investigated.

Research Organization:
Ames Lab., Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-07CH11358; 2016YFA0202601; 2016YFB0901502; 21233004; 21473148; 2015J01030; B13027; 2015M570539
OSTI ID:
1278747
Alternate ID(s):
OSTI ID: 1359043
Report Number(s):
IS-J-8864; PII: S001346861631578X
Journal Information:
Electrochimica Acta, Vol. 212, Issue C; ISSN 0013-4686
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 28 works
Citation information provided by
Web of Science

References (18)

Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material journal February 2005
Structure and electrochemical performance of Li2MnSiO4 and Li2FeSiO4 as potential Li-battery cathode materials journal February 2006
Structural and electronic properties of the Li-ion battery cathode material LixCoSiO4 journal September 2007
Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M=Mn, Fe, Co, Ni): A GGA and GGA+U study journal February 2009
Recent advances in the research of polyanion-type cathode materials for Li-ion batteries journal January 2011
Insights into electrochemical performance of Li2FeSiO4 from first-principles calculations journal November 2013
Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties journal January 2014
Novel Pn Polymorph for Li 2 MnSiO 4 and Its Electrochemical Activity As a Cathode Material in Li-Ion Batteries journal December 2011
Na2MnSiO4 as a positive electrode material for sodium secondary batteries using an ionic liquid electrolyte journal August 2014
Na2CoSiO4 as a novel positive electrode material for sodium-ion capacitors journal November 2015
Zero-Strain Na 2 FeSiO 4 as Novel Cathode Material for Sodium-Ion Batteries journal June 2016
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Generalized Gradient Approximation Made Simple journal October 1996
Special points for Brillouin-zone integrations journal June 1976
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme journal October 2015

Cited By (5)

First-principles study of the structural stability and electrochemical properties of Na 2 MSiO 4 (M = Mn, Fe, Co and Ni) polymorphs journal January 2017
Li 2 Ni 0.2 Co 1.8 O 4 having a spinel framework as a zero-strain positive electrode material for lithium-ion batteries journal January 2019
Research Progress in Multielectron Reactions in Polyanionic Materials for Sodium‐Ion Batteries journal October 2018
Polyanion-Type Electrode Materials for Sodium-Ion Batteries journal January 2017
Na 2 Fe(SO 4 ) 2 : an anhydrous 3.6 V, low-cost and good-safety cathode for a rechargeable sodium-ion battery journal January 2019

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Related Subjects

36 MATERIALS SCIENCE
battery
cathode
first-principles calculations
structure prediction
structural evolution