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Title: Designing Air-Stable O 3-Type Cathode Materials by Combined Structure Modulation for Na-Ion Batteries

As promising high-capacity cathode materials for Na-ion batteries, O 3-type Na-based metal oxides always suffer from their poor air stability originating from the spontaneous extraction of Na and oxidation of transition metals when exposed to air. Here, a combined structure modulation is proposed to tackle concurrently the two handicaps via reducing Na layers spacing and simultaneously increasing valence state of transition metals. Guided by density functional theory calculations, we demonstrate such a modulation can be subtly realized through cosubstitution of one kind of heteroatom with comparable electronegativity and another one with substantially different Fermi level, by adjusting the structure of NaNi 0.5Mn 0.5O 2 via Cu/Ti codoping. The as-obtained NaNi 0.45Cu 0.05Mn 0.4Ti 0.1O 2 exhibits an increase of 20 times in stable air-exposure period and 9 times in capacity retention after 500 cycles, and even retains its structure and capacity after being soaked in water. In such a simple and effective structure modulation reveals a new avenue for high-performance O 3-type cathodes and pushes the large-scale industrialization of Na-ion batteries a decisive step forward.
Authors:
 [1] ; ORCiD logo [1] ;  [2] ;  [2] ;  [2] ; ORCiD logo [3] ;  [4] ;  [5] ;  [6] ;  [6] ;  [6] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Chinese Academy of Sciences (CAS), Beijing (China). CAS Key Lab. of Molecular Nanostructure and Nanotechnology, CAS Research/ Education Center for Excellence in Molecular Sciences, Inst. of Chemistry; Univ. of Chinese Academy of Sciences, Beijing (China)
  2. Chinese Academy of Sciences (CAS), Beijing (China).Beijing National Lab. for Condensed Matter Physics and Inst. of Physics
  3. Chinese Academy of Sciences (CAS), Beijing (China).Beijing National Lab. for Condensed Matter Physics and Inst. of Physics; Univ. of Chinese Academy of Sciences, Beijing (China)
  4. Jiangxi Normal Univ., Nanchang (China). Lab. of Computation Materials Physics
  5. Chinese Academy of Sciences (CAS), Beijing (China). CAS Key Lab. of Molecular Nanostructure and Nanotechnology, CAS Research/ Education Center for Excellence in Molecular Sciences, Inst. of Chemistry
  6. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Report Number(s):
BNL-114030-2017-JA
Journal ID: ISSN 0002-7863; R&D Project: MA453MAEA; VT1201000; TRN: US1702336
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 139; Journal Issue: 25; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Research Org:
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; National Synchrotron Light Source II
OSTI Identifier:
1372445

Yao, Hu-Rong, Wang, Peng-Fei, Gong, Yue, Zhang, Jienan, Yu, Xiqian, Gu, Lin, OuYang, Chuying, Yin, Ya-Xia, Hu, Enyuan, Yang, Xiao-Qing, Stavitski, Eli, Guo, Yu-Guo, and Wan, Li-Jun. Designing Air-Stable O3-Type Cathode Materials by Combined Structure Modulation for Na-Ion Batteries. United States: N. p., Web. doi:10.1021/jacs.7b05176.
Yao, Hu-Rong, Wang, Peng-Fei, Gong, Yue, Zhang, Jienan, Yu, Xiqian, Gu, Lin, OuYang, Chuying, Yin, Ya-Xia, Hu, Enyuan, Yang, Xiao-Qing, Stavitski, Eli, Guo, Yu-Guo, & Wan, Li-Jun. Designing Air-Stable O3-Type Cathode Materials by Combined Structure Modulation for Na-Ion Batteries. United States. doi:10.1021/jacs.7b05176.
Yao, Hu-Rong, Wang, Peng-Fei, Gong, Yue, Zhang, Jienan, Yu, Xiqian, Gu, Lin, OuYang, Chuying, Yin, Ya-Xia, Hu, Enyuan, Yang, Xiao-Qing, Stavitski, Eli, Guo, Yu-Guo, and Wan, Li-Jun. 2017. "Designing Air-Stable O3-Type Cathode Materials by Combined Structure Modulation for Na-Ion Batteries". United States. doi:10.1021/jacs.7b05176. https://www.osti.gov/servlets/purl/1372445.
@article{osti_1372445,
title = {Designing Air-Stable O3-Type Cathode Materials by Combined Structure Modulation for Na-Ion Batteries},
author = {Yao, Hu-Rong and Wang, Peng-Fei and Gong, Yue and Zhang, Jienan and Yu, Xiqian and Gu, Lin and OuYang, Chuying and Yin, Ya-Xia and Hu, Enyuan and Yang, Xiao-Qing and Stavitski, Eli and Guo, Yu-Guo and Wan, Li-Jun},
abstractNote = {As promising high-capacity cathode materials for Na-ion batteries, O3-type Na-based metal oxides always suffer from their poor air stability originating from the spontaneous extraction of Na and oxidation of transition metals when exposed to air. Here, a combined structure modulation is proposed to tackle concurrently the two handicaps via reducing Na layers spacing and simultaneously increasing valence state of transition metals. Guided by density functional theory calculations, we demonstrate such a modulation can be subtly realized through cosubstitution of one kind of heteroatom with comparable electronegativity and another one with substantially different Fermi level, by adjusting the structure of NaNi0.5Mn0.5O2 via Cu/Ti codoping. The as-obtained NaNi0.45Cu0.05Mn0.4Ti0.1O2 exhibits an increase of 20 times in stable air-exposure period and 9 times in capacity retention after 500 cycles, and even retains its structure and capacity after being soaked in water. In such a simple and effective structure modulation reveals a new avenue for high-performance O3-type cathodes and pushes the large-scale industrialization of Na-ion batteries a decisive step forward.},
doi = {10.1021/jacs.7b05176},
journal = {Journal of the American Chemical Society},
number = 25,
volume = 139,
place = {United States},
year = {2017},
month = {6}
}