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Na2FeS2 Cathode for Sodium-Ion Batteries: A Theoretical Study
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Download Hi-Res ImageDownload to MS-PowerPointCite This:ACS Appl. Energy Mater.
2023, 6, 14, 7563-7570
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ACS Applied Energy Materials
Vol 6/Issue 14
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ArticleJuly 14, 2023
NA2FES2 CATHODE FOR SODIUM-ION BATTERIES: A THEORETICAL STUDY
CLICK TO COPY ARTICLE LINKARTICLE LINK COPIED!
* Fiaz Hussain
Fiaz Hussain
Eastern Institute for Advanced Study, Eastern Institute of Technology, Ningbo
315201, China
Department of Physics, University of Jhang, Jhang, Punjab 35200, Pakistan
More by Fiaz Hussain
* Hamza Maqbool
Hamza Maqbool
Department of Physics, University of Jhang, Jhang, Punjab 35200, Pakistan
More by Hamza Maqbool
* Songbai Han
Songbai Han
Academy for Advanced Interdisciplinary Studies, Southern University of
Science and Technology, Shenzhen 518055, China
More by Songbai Han
* Liping Wang
Liping Wang
Academy for Advanced Interdisciplinary Studies, Southern University of
Science and Technology, Shenzhen 518055, China
More by Liping Wang
* Jinlong Zhu*
Jinlong Zhu
Department of Physics, Southern University of Science and Technology,
Shenzhen 518055, China
*Email: zhujl@sustech.edu.cn
More by Jinlong Zhu
https://orcid.org/0000-0002-7314-8394
* Yusheng Zhao
Yusheng Zhao
Eastern Institute for Advanced Study, Eastern Institute of Technology, Ningbo
315201, China
More by Yusheng Zhao
* Wei Xia*
Wei Xia
Eastern Institute for Advanced Study, Eastern Institute of Technology, Ningbo
315201, China
*Email: wxia@eias.ac.cn
More by Wei Xia
https://orcid.org/0000-0003-3164-2789
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ACS APPLIED ENERGY MATERIALS
Cite this: ACS Appl. Energy Mater. 2023, 6, 14, 7563–7570
Click to copy citationCitation copied!
https://pubs.acs.org/doi/10.1021/acsaem.3c00973
https://doi.org/10.1021/acsaem.3c00973
Published July 14, 2023
PUBLICATION HISTORY
* Received
16 April 2023
* Accepted
4 July 2023
* Published
online 14 July 2023
* Published
in issue 24 July 2023
research-article
Copyright © 2023 American Chemical Society
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ABSTRACT
Click to copy section linkSection link copied!
Sodium-ion batteries (SIBs) with high energy density, improved safety, and low
cost are exciting candidates for next-generation energy storage and electrical
vehicles. Cathode materials are the core component for SIBs. Recently, an
experimental study reported a promising Na2FeS2 cathode with a specific
structure consisting of edge-shared and chained FeS4 tetrahedra as the host
structure and a high capacity of 320 mA h g–1 for sodium storage. However, the
underlying reaction mechanisms and Na migration pathways have not been fully
understood. In this study, density functional theory (DFT) and DFT + U
calculations are performed to study the structural stability, phase stability,
electronic properties (spin polarization density of states), average voltage
using total energy based on fully charged and discharged states, and Na-ion
transport and diffusion channel using ab initio molecular dynamic simulations of
the NaXFeS2 (X = 2, 1.5, and 1) cathode materials. It is revealed that Na2FeS2
is unstable at 0 K and possesses a theoretical capacity of 323 mA h g–1 with a
low diffusion barrier of 0.40 eV in NaxFeS2 series. Moreover, some transition
metals are substituted at Fe sites to evaluate the structural effect of Na2FeS2,
in which Na2MnS2 exhibits excellent structural stability, low hull energy, and
high theoretical capacity of 325 mA h g–1, which could be appealing for
researchers in the future.
ACS Publications
Copyright © 2023 American Chemical Society
SUBJECTS
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describe the scientific concepts and themes of the article.
* Batteries
* Diffusion
* Energy
* Materials
* Transition metals
KEYWORDS
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of the paper.
* density functional theory
* ab initio molecular dynamic simulations
* sodium-ion batteries
* cathode
* migration barrier
* phase stability
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SUPPORTING INFORMATION
Click to copy section linkSection link copied!
--------------------------------------------------------------------------------
The Supporting Information is available free of charge at
https://pubs.acs.org/doi/10.1021/acsaem.3c00973.
* Total and partial densities of states for the Na–Fe–S system for the
composition of Na2FeS2, Na1.5FeS2, and NaFeS2 and phase diagram for
transition metal substituted at Fe sites (PDF)
* ae3c00973_si_001.pdf (1.63 MB)
Na2FeS2 Cathode for Sodium-Ion Batteries: A Theoretical Study
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S1
Supporting information
Na
2
FeS
2
Cathode for Sodium-Ion Batteries: A
Theoretical Study
Fiaz Hussain
1,2
, Hamza Maqbool
2
, Songbai Han
3
, Liping Wang
3
, Jinlong Zhu
4,
*, Yusheng Zhao
1
,
Wei Xia
1,
*
1
Eastern Institute for Advanced Study, Eastern Institute of Technology, Ningbo
315201, China
2
Department of Physics, University of Jhang, Jhang, Punjab 35200, Pakistan
3
Academy for Advanced Interdisciplinary Studies, Southern University of Science
and
Technology, Shenzhen 518055, China
4
Department of Physics, Southern University of Science and Technology, Shenzhen
518055,
China
Corresponding Authors
Jinlong Zhu
*To whom correspondence should be addressed. E-mail:
zhujl@sustech.edu.cn
Wei Xia
S2
*To whom correspondence should be addressed. E-mail:
wxia@eias.ac.cn
Simulations are performed for the composition of Na
x
FeS
2
(x=2, 1.5 and 1) to extract X-ray
diffraction pattern (Figure S1).
ShareDownload
figshare
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ACS APPLIED ENERGY MATERIALS
Cite this: ACS Appl. Energy Mater. 2023, 6, 14, 7563–7570
Click to copy citationCitation copied!
https://doi.org/10.1021/acsaem.3c00973
Published July 14, 2023
PUBLICATION HISTORY
* Received
16 April 2023
* Accepted
4 July 2023
* Published
online 14 July 2023
* Published
in issue 24 July 2023
Copyright © 2023 American Chemical Society
Request reuse permissions
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