Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode
Abstract
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.
- Authors:
-
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Xiamen Univ., Xiamen (China)
- Univ. of Science and Technology of China, Anhui (China)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1278747
- Alternate Identifier(s):
- OSTI ID: 1359043
- Report Number(s):
- IS-J-8864
Journal ID: ISSN 0013-4686; PII: S001346861631578X
- Grant/Contract Number:
- AC02-07CH11358; 2016YFA0202601; 2016YFB0901502; 21233004; 21473148; 2015J01030; B13027; 2015M570539
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Electrochimica Acta
- Additional Journal Information:
- Journal Volume: 212; Journal Issue: C; Journal ID: ISSN 0013-4686
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; battery; cathode; first-principles calculations; structure prediction; structural evolution
Citation Formats
Ye, Zhuo, Zhao, Xin, Li, Shouding, Wu, Shunqing, Wu, Ping, Nguyen, Manh Cuong, Guo, Jianghuai, Mi, Jinxiao, Gong, Zhengliang, Zhu, Zi -Zhong, Yang, Yong, Wang, Cai -Zhuang, and Ho, Kai -Ming. Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode. United States: N. p., 2016.
Web. doi:10.1016/j.electacta.2016.07.073.
Ye, Zhuo, Zhao, Xin, Li, Shouding, Wu, Shunqing, Wu, Ping, Nguyen, Manh Cuong, Guo, Jianghuai, Mi, Jinxiao, Gong, Zhengliang, Zhu, Zi -Zhong, Yang, Yong, Wang, Cai -Zhuang, & Ho, Kai -Ming. Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode. United States. https://doi.org/10.1016/j.electacta.2016.07.073
Ye, Zhuo, Zhao, Xin, Li, Shouding, Wu, Shunqing, Wu, Ping, Nguyen, Manh Cuong, Guo, Jianghuai, Mi, Jinxiao, Gong, Zhengliang, Zhu, Zi -Zhong, Yang, Yong, Wang, Cai -Zhuang, and Ho, Kai -Ming. 2016.
"Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode". United States. https://doi.org/10.1016/j.electacta.2016.07.073. https://www.osti.gov/servlets/purl/1278747.
@article{osti_1278747,
title = {Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode},
author = {Ye, Zhuo and Zhao, Xin and Li, Shouding and Wu, Shunqing and Wu, Ping and Nguyen, Manh Cuong and Guo, Jianghuai and Mi, Jinxiao and Gong, Zhengliang and Zhu, Zi -Zhong and Yang, Yong and Wang, Cai -Zhuang and Ho, Kai -Ming},
abstractNote = {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.},
doi = {10.1016/j.electacta.2016.07.073},
url = {https://www.osti.gov/biblio/1278747},
journal = {Electrochimica Acta},
issn = {0013-4686},
number = C,
volume = 212,
place = {United States},
year = {Thu Jul 14 00:00:00 EDT 2016},
month = {Thu Jul 14 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material
journal, February 2005
- Nytén, Anton; Abouimrane, Ali; Armand, Michel
- Electrochemistry Communications, Vol. 7, Issue 2
Structure and electrochemical performance of Li2MnSiO4 and Li2FeSiO4 as potential Li-battery cathode materials
journal, February 2006
- Dominko, R.; Bele, M.; Gaberšček, M.
- Electrochemistry Communications, Vol. 8, Issue 2
Structural and electronic properties of the Li-ion battery cathode material LixCoSiO4
journal, September 2007
- Wu, S. Q.; Zhang, J. H.; Zhu, Z. Z.
- Current Applied Physics, Vol. 7, Issue 6
Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M=Mn, Fe, Co, Ni): A GGA and GGA+U study
journal, February 2009
- Wu, S. Q.; Zhu, Z. Z.; Yang, Y.
- Computational Materials Science, Vol. 44, Issue 4
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
Insights into electrochemical performance of Li2FeSiO4 from first-principles calculations
journal, November 2013
- Zhang, P.; Zheng, Y.; Yu, S.
- Electrochimica Acta, Vol. 111
Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties
journal, January 2014
- Islam, M. Saiful; Fisher, Craig A. J.
- Chem. Soc. Rev., Vol. 43, Issue 1
Novel Pn Polymorph for Li 2 MnSiO 4 and Its Electrochemical Activity As a Cathode Material in Li-Ion Batteries
journal, December 2011
- Duncan, Hugues; Kondamreddy, Abhinay; Mercier, Patrick H. J.
- Chemistry of Materials, Vol. 23, Issue 24
Na2MnSiO4 as a positive electrode material for sodium secondary batteries using an ionic liquid electrolyte
journal, August 2014
- Chen, Chih-Yao; Matsumoto, Kazuhiko; Nohira, Toshiyuki
- Electrochemistry Communications, Vol. 45
Na2CoSiO4 as a novel positive electrode material for sodium-ion capacitors
journal, November 2015
- Gao, Shuai; Zhao, Jiachang; Zhao, Yu
- Materials Letters, Vol. 158
Zero-Strain Na 2 FeSiO 4 as Novel Cathode Material for Sodium-Ion Batteries
journal, June 2016
- Li, Shouding; Guo, Jianghuai; Ye, Zhuo
- ACS Applied Materials & Interfaces, Vol. 8, Issue 27
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
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
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme
journal, October 2015
- Zhao, Xin; Wu, Shunqing; Lv, Xiaobao
- Scientific Reports, Vol. 5, Issue 1
Works referencing / citing this record:
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
- Bianchini, F.; Fjellvåg, H.; Vajeeston, P.
- Physical Chemistry Chemical Physics, Vol. 19, Issue 22
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
- Ariyoshi, Kingo; Orikasa, Yuki; Kajikawa, Kensuke
- Journal of Materials Chemistry A, Vol. 7, Issue 22
Research Progress in Multielectron Reactions in Polyanionic Materials for Sodium‐Ion Batteries
journal, October 2018
- Liu, Rui; Liang, Ziteng; Gong, Zhengliang
- Small Methods, Vol. 3, Issue 4
Polyanion-Type Electrode Materials for Sodium-Ion Batteries
journal, January 2017
- Ni, Qiao; Bai, Ying; Wu, Feng
- Advanced Science, Vol. 4, Issue 3
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
- Pan, Wenli; Guan, Wenhao; Liu, Shuangyu
- Journal of Materials Chemistry A, Vol. 7, Issue 21