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Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes.

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      Through coupled experimental analysis and computational techniques, we uncover the origin of anodic stability for a range of nonaqueous zinc electrolytes. By examination of electrochemical, structural, and transport properties of nonaqueous zinc electrolytes with varying concentrations, it is demonstrated that the acetonitrile-Zn(TFSI)2, acetonitrile-Zn(CF3SO3)2, and propylene carbonate-Zn(TFSI)2 electrolytes can not only support highly reversible Zn deposition behavior on a Zn metal anode (≥99% of Coulombic efficiency) but also provide high anodic stability (up to ∼3.8 V vs Zn/Zn(2+)). The predicted anodic stability from DFT calculations is well in accordance with experimental results, and elucidates that the solvents play an important role in anodic stability of most electrolytes. Molecular dynamics (MD) simulations were used to understand the solvation structure (e.g., ion solvation and ionic association) and its effect on dynamics and transport properties (e.g., diffusion coefficient and ionic conductivity) of the electrolytes. The combination of these techniques provides unprecedented insight into the origin of the electrochemical, structural, and transport properties in nonaqueous zinc electrolytes.

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      [1 ] Joint Center for Energy Storage Research, Argonne National Laboratory , Lemont, Illinois 60439, United States.
      [2 ] Chemical Sciences and Engineering Division, Argonne National Laboratory , Lemont, Illinois 60439, United States.
      [3 ] Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
      [4 ] Department of Mechanical Engineering, Worcester Polytechnic Institute , Worcester, Massachusetts 01609, United States.
      ACS Appl Mater Interfaces
      ACS applied materials & interfaces
      American Chemical Society (ACS)
      Feb 10 2016
      : 8
      : 5


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