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Title: 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:
 [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)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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:
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. 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, and Ho, Kai -Ming. Thu . "Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode". United States. doi: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},
journal = {Electrochimica Acta},
number = C,
volume = 212,
place = {United States},
year = {2016},
month = {7}
}

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