skip to main content

DOE PAGESDOE PAGES

Title: Robust diamond-like Fe-Si network in the zero-strain Na xFeSiO 4 cathode

Sodium orthosilicates Na 2 MSiO 4 ( 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 Na 2FeSiO 4. 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:
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
Type:
Accepted Manuscript
Journal Name:
Electrochimica Acta
Additional Journal Information:
Journal Volume: 212; Journal Issue: C; Journal ID: ISSN 0013-4686
Publisher:
Elsevier
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; battery; cathode; first-principles calculations; structure prediction; structural evolution
OSTI Identifier:
1278747
Alternate Identifier(s):
OSTI ID: 1359043

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., 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. 2016. "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}
}