Operando XANES from first-principles and its application to iridium oxide-Reference-Cited by-同舟云学术

Operando XANES from first-principles and its application to iridium oxide

Published:2020 Issue:19 Volume:22 Page:10807-10818
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nattino Francesco¹²³⁴^ORCID,Marzari Nicola¹²³⁴^ORCID

Affiliation:

1. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL)

2. École Polytechnique Fédérale de Lausanne

3. CH-1015 Lausanne

4. Switzerland

Abstract

Density-functional theory calculations augmented with a continuum description of the electrochemical environment are implemented to simulated X-ray absorption spectra as a function of the applied potential.

Funder

European Commission

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP06726D

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4. In Situ X-ray Spectroscopy of the Electrochemical Development of Iridium Nanoparticles in Confined Electrolyte

5. Observing the oxidation state turnover in heterogeneous iridium-based water oxidation catalysts

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