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First Principles Investigation of Zinc-anode Dissolution in Zinc-air Batteries

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Authors:
  • Siahrostami, Samira ;
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    Department of Physics, Technical University of Denmark
  • Tripkovic, Vladimir ;
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    Department of Physics, Technical University of Denmark
  • Lundgård, Keld Troen ;
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    Department of Physics, Technical University of Denmark
  • Jensen, Kristian E. ;
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    Technical University of Denmark
  • Hansen, Heine A. ;
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    Stanford University
  • Hummelshøj, Jens Strabo ;
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    SLAC National Accelerator Laboratory
  • Mýrdal, Jón Steinar Garðarsson ;
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    Atomic scale modelling and materials, Department of Energy Conversion and Storage, Technical University of Denmark
  • Vegge, Tejs ;
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    Orcid logo0000-0002-1484-0284
    Department of Energy Conversion and Storage, Technical University of Denmark
  • Nørskov, Jens K. ;
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    Stanford University
  • Rossmeisl, Jan
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    Department of Physics, Technical University of Denmark
DOI:
10.1039/C3CP50349F
Abstract:
With surging interest in high energy density batteries, much attention has recently been devoted to metal-air batteries. The zinc-air battery has been known for more than hundred years and is commercially available as a primary battery, but recharging has remained elusive; in part because the fundamental mechanisms still remain to be fully understood. Here, we present a density functional theory investigation of the zinc dissolution (oxidation) on the anode side in the zinc-air battery. Two models are envisaged, the most stable (0001) surface and a kink surface. The kink model proves to be more accurate as it brings about some important features of bulk dissolution and yields results in good agreement with experiments. From the adsorption energies of hydroxyl species and experimental values, we construct a free energy diagram and confirm there is a small overpotential associated with the reaction. The applied methodology provides new insight into computational modelling and design of secondary metal-air batteries.
Type:
Journal article
Language:
English
Published in:
Physical Chemistry Chemical Physics, 2013, Vol 15, p. 6416-6421
Main Research Area:
Science/technology
Publication Status:
Published
Review type:
Peer Review
Submission year:
2013
Scientific Level:
Scientific
ID:
240124318

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