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Electronic structure and electron-transport properties of three metal hexacyanoferrates

Abstract:

Metal hexacyanometallates, or Prussian blue analogs (PBAs), are active materials in important electrochemical technologies, including next-generation sodium- and potassium-ion batteries. They have tunable properties, including reduction potential, ionic conductivity, and color. However, little is known about their electronic conductivities. In this work, we use density-functional theory to model the electronic structure and to explore the likely electron-conduction mechanism in three promisin...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.chemmater.1c02183

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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Oxford college:
St Edmund Hall
Role:
Author
ORCID:
0000-0002-2613-4555
Publisher:
American Chemical Society Publisher's website
Journal:
Chemistry of Materials Journal website
Volume:
33
Issue:
17
Pages:
7067-7074
Publication date:
2021-08-17
Acceptance date:
2021-08-04
DOI:
EISSN:
1520-5002
ISSN:
0897-4756
Language:
English
Keywords:
Pubs id:
1196637
Local pid:
pubs:1196637
Deposit date:
2021-11-12

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