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Title: Insights into the distinct lithiation/sodiation of porous cobalt oxide by in operando synchrotron x-ray techniques and ab initio molecular dynamics simulations

Abstract

Sodium-ion batteries (SIBs) have been considered as one of the promising power source candidates for the stationary storage industries owing to the much lower cost of sodium than lithium. It is well-known that the electrode materials largely determine the energy density of the battery systems. However, recent discoveries on the electrode materials showed that most of them present distinct lithium and sodium storage performance, which is not yet well understood. In this work, we performed a comparative understanding on the structural changes of porous cobalt oxide during its electrochemical lithiation and sodiation process by in operando synchrotron small angel X-ray scattering, X-ray diffraction, and X-ray absorption spectroscopy. It was found that compared to the lithiation process, the porous cobalt oxide undergoes less pore structure changes, oxidation state, and local structure changes as well as crystal structure evolution during its sodiation process, which is attributed to the intrinsic low sodiation activity of cobalt oxide as evidenced by ab initio molecular dynamics simulations. Moreover, it was indicated that the sodiation activity of metal sulfides is higher than that of metal oxides, indicating a better candidate for SIBs. Furthermore, such understanding is crucial for future design and improvement of high-performance electrode materials formore » SIBs.« less

Authors:
 [1];  [2];  [1];  [3];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
  2. Xiamen Univ., Xiamen (China)
  3. Univ. of Rochester, Rochester, NY (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
OSTI Identifier:
1373413
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 17; Journal Issue: 2; Journal ID: ISSN 1530-6984
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 25 ENERGY STORAGE; ab initio molecular dynamic simulation; batteries; cobalt oxide; in operando X-ray; Lithiation; sodiation

Citation Formats

Xu, Gui -Liang, Sheng, Tian, Chong, Lina, Ma, Tianyuan, Sun, Cheng -Jun, Zuo, Xiaobing, Liu, Di -Jia, Ren, Yang, Zhang, Xiaoyi, Liu, Yuzi, Heald, Steve M., Sun, Shi -Gang, Chen, Zonghai, and Amine, Khalil. Insights into the distinct lithiation/sodiation of porous cobalt oxide by in operando synchrotron x-ray techniques and ab initio molecular dynamics simulations. United States: N. p., 2017. Web. https://doi.org/10.1021/acs.nanolett.6b04294.
Xu, Gui -Liang, Sheng, Tian, Chong, Lina, Ma, Tianyuan, Sun, Cheng -Jun, Zuo, Xiaobing, Liu, Di -Jia, Ren, Yang, Zhang, Xiaoyi, Liu, Yuzi, Heald, Steve M., Sun, Shi -Gang, Chen, Zonghai, & Amine, Khalil. Insights into the distinct lithiation/sodiation of porous cobalt oxide by in operando synchrotron x-ray techniques and ab initio molecular dynamics simulations. United States. https://doi.org/10.1021/acs.nanolett.6b04294
Xu, Gui -Liang, Sheng, Tian, Chong, Lina, Ma, Tianyuan, Sun, Cheng -Jun, Zuo, Xiaobing, Liu, Di -Jia, Ren, Yang, Zhang, Xiaoyi, Liu, Yuzi, Heald, Steve M., Sun, Shi -Gang, Chen, Zonghai, and Amine, Khalil. Tue . "Insights into the distinct lithiation/sodiation of porous cobalt oxide by in operando synchrotron x-ray techniques and ab initio molecular dynamics simulations". United States. https://doi.org/10.1021/acs.nanolett.6b04294. https://www.osti.gov/servlets/purl/1373413.
@article{osti_1373413,
title = {Insights into the distinct lithiation/sodiation of porous cobalt oxide by in operando synchrotron x-ray techniques and ab initio molecular dynamics simulations},
author = {Xu, Gui -Liang and Sheng, Tian and Chong, Lina and Ma, Tianyuan and Sun, Cheng -Jun and Zuo, Xiaobing and Liu, Di -Jia and Ren, Yang and Zhang, Xiaoyi and Liu, Yuzi and Heald, Steve M. and Sun, Shi -Gang and Chen, Zonghai and Amine, Khalil},
abstractNote = {Sodium-ion batteries (SIBs) have been considered as one of the promising power source candidates for the stationary storage industries owing to the much lower cost of sodium than lithium. It is well-known that the electrode materials largely determine the energy density of the battery systems. However, recent discoveries on the electrode materials showed that most of them present distinct lithium and sodium storage performance, which is not yet well understood. In this work, we performed a comparative understanding on the structural changes of porous cobalt oxide during its electrochemical lithiation and sodiation process by in operando synchrotron small angel X-ray scattering, X-ray diffraction, and X-ray absorption spectroscopy. It was found that compared to the lithiation process, the porous cobalt oxide undergoes less pore structure changes, oxidation state, and local structure changes as well as crystal structure evolution during its sodiation process, which is attributed to the intrinsic low sodiation activity of cobalt oxide as evidenced by ab initio molecular dynamics simulations. Moreover, it was indicated that the sodiation activity of metal sulfides is higher than that of metal oxides, indicating a better candidate for SIBs. Furthermore, such understanding is crucial for future design and improvement of high-performance electrode materials for SIBs.},
doi = {10.1021/acs.nanolett.6b04294},
journal = {Nano Letters},
number = 2,
volume = 17,
place = {United States},
year = {2017},
month = {1}
}

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