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Title: Interpreting Electrochemical and Chemical Sodiation Mechanisms and Kinetics in Tin Antimony Battery Anodes Using in Situ Transmission Electron Microscopy and Computational Methods

Abstract

Intermetallic compounds such as SnSb are promising anode materials for sodium ion batteries; however, their nanoscale sodiation mechanisms are not well understood. Here, we used a combination of in situ transmission electron microscopy (TEM), first-principles electronic structure calculations, computational thermodynamic modeling, and phase-field simulations to reveal the sodiation mechanisms and to quantify microstructural effects contributing to the underlying reaction kinetics in SnSb electrodes. During in situ sodiation experiments, the nanocrystalline SnSb thin films underwent a rapid amorphous phase transformation upon sodiation, as determined by in situ TEM and electron diffraction experiments. The Na + diffusion coefficients were measured with and without an external electrical bias, and the data showed that an applied potential increased Na + diffusion by an order of magnitude compared to solid-state diffusion. Furthermore, there was a distinct decrease in sodium diffusion upon the formation of the amorphous phase that resulted from a change in the local structure and grain boundaries. To further understand how the Na + transport mechanism correlated with the changes observed in the SnSb thin films, phase-field modeling was used, which considered sodium diffusion within the grain boundaries together with their evolution and stress–strain state. As a result, these findings enhance our understandingmore » of sodiation mechanisms within intermetallic anode materials for sodium ion battery applications.« less

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [4];  [4]; ORCiD logo [3];  [4]; ORCiD logo [3]
  1. Michigan Technological Univ., Houghton, MI (United States)
  2. Univ. Grenoble Alpes, Grenoble (France)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Univ. of Illinois at Chicago, Chicago, IL (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1531258
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
ACS Applied Energy Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 5; Journal ID: ISSN 2574-0962
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; in situ transmission electron microscopy (TEM); sodium ion batteries; tin antimony; density functional theory; CALPHAD; phase-field simulations

Citation Formats

Gutiérrez-Kolar, Jacob S., Baggetto, Loïc, Sang, Xiahan, Shin, Dongwon, Yurkiv, Vitaliy, Mashayek, Farzad, Veith, Gabriel M., Shahbazian-Yassar, Reza, and Unocic, Raymond R. Interpreting Electrochemical and Chemical Sodiation Mechanisms and Kinetics in Tin Antimony Battery Anodes Using in Situ Transmission Electron Microscopy and Computational Methods. United States: N. p., 2019. Web. doi:10.1021/acsaem.9b00310.
Gutiérrez-Kolar, Jacob S., Baggetto, Loïc, Sang, Xiahan, Shin, Dongwon, Yurkiv, Vitaliy, Mashayek, Farzad, Veith, Gabriel M., Shahbazian-Yassar, Reza, & Unocic, Raymond R. Interpreting Electrochemical and Chemical Sodiation Mechanisms and Kinetics in Tin Antimony Battery Anodes Using in Situ Transmission Electron Microscopy and Computational Methods. United States. doi:10.1021/acsaem.9b00310.
Gutiérrez-Kolar, Jacob S., Baggetto, Loïc, Sang, Xiahan, Shin, Dongwon, Yurkiv, Vitaliy, Mashayek, Farzad, Veith, Gabriel M., Shahbazian-Yassar, Reza, and Unocic, Raymond R. Tue . "Interpreting Electrochemical and Chemical Sodiation Mechanisms and Kinetics in Tin Antimony Battery Anodes Using in Situ Transmission Electron Microscopy and Computational Methods". United States. doi:10.1021/acsaem.9b00310.
@article{osti_1531258,
title = {Interpreting Electrochemical and Chemical Sodiation Mechanisms and Kinetics in Tin Antimony Battery Anodes Using in Situ Transmission Electron Microscopy and Computational Methods},
author = {Gutiérrez-Kolar, Jacob S. and Baggetto, Loïc and Sang, Xiahan and Shin, Dongwon and Yurkiv, Vitaliy and Mashayek, Farzad and Veith, Gabriel M. and Shahbazian-Yassar, Reza and Unocic, Raymond R.},
abstractNote = {Intermetallic compounds such as SnSb are promising anode materials for sodium ion batteries; however, their nanoscale sodiation mechanisms are not well understood. Here, we used a combination of in situ transmission electron microscopy (TEM), first-principles electronic structure calculations, computational thermodynamic modeling, and phase-field simulations to reveal the sodiation mechanisms and to quantify microstructural effects contributing to the underlying reaction kinetics in SnSb electrodes. During in situ sodiation experiments, the nanocrystalline SnSb thin films underwent a rapid amorphous phase transformation upon sodiation, as determined by in situ TEM and electron diffraction experiments. The Na+ diffusion coefficients were measured with and without an external electrical bias, and the data showed that an applied potential increased Na+ diffusion by an order of magnitude compared to solid-state diffusion. Furthermore, there was a distinct decrease in sodium diffusion upon the formation of the amorphous phase that resulted from a change in the local structure and grain boundaries. To further understand how the Na+ transport mechanism correlated with the changes observed in the SnSb thin films, phase-field modeling was used, which considered sodium diffusion within the grain boundaries together with their evolution and stress–strain state. As a result, these findings enhance our understanding of sodiation mechanisms within intermetallic anode materials for sodium ion battery applications.},
doi = {10.1021/acsaem.9b00310},
journal = {ACS Applied Energy Materials},
number = 5,
volume = 2,
place = {United States},
year = {2019},
month = {4}
}

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This content will become publicly available on April 16, 2020
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