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  Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers

Opalka, D., Scheurer, C., & Reuter, K. (2019). Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers. ACS Catalysis, 9(6), 4944-4950. doi:10.1021/acscatal.9b00796.

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 Creators:
Opalka, Daniel1, Author
Scheurer, Christoph1, Author
Reuter, Karsten1, Author           
Affiliations:
1Chair for Theoretical Chemistry, Catalysis Research Center, Technische Universität München, ou_persistent22              

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 Abstract: At the cell voltages required to reach technologically viable current densities in proton-exchange membrane (PEM) electrolyzers, IrO2 catalysts are suspected to undergo a transformation to an amorphous hydrous form. Here, we present a systematic ab initio thermodynamics study analyzing the shape and stability of IrO2 nanoparticles in this potential range. Our results confirm a thermodynamic instability of the rutile crystal structure induced by the stabilization of highly oxidized O species at the surface already at onset potentials for the oxygen evolution reaction (OER). Intriguingly, this is preceded by a transformation of the equilibrium shape at even lower potentials. Instead of the well-studied IrO2(110) facets, this shape is dominated by IrO2(111) facets that have hitherto barely received attention. Our findings highlight the need to extend detailed characterization studies to this high-potential range, not the least to establish more suitable active-site models for the OER that may then serve as the basis for computational screening studies aimed at reducing the rare-metal content in future PEM OER catalysts.

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Language(s): eng - English
 Dates: 2019-04-192019-02-222019-04-232019-06-07
 Publication Status: Issued
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acscatal.9b00796
 Degree: -

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Title: ACS Catalysis
  Abbreviation : ACS Catal.
Source Genre: Journal
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Publ. Info: Washington, DC : ACS
Pages: 7 Volume / Issue: 9 (6) Sequence Number: - Start / End Page: 4944 - 4950 Identifier: ISSN: 2155-5435
CoNE: https://pure.mpg.de/cone/journals/resource/2155-5435