Linking the evolution of catalytic properties and structural changes in copper-zinc nanocatalysts using operando EXAFS and neural-networks.

Chemical Science
J TimoshenkoBeatriz Roldan Cuenya

Abstract

Understanding the evolution of unique structural motifs in bimetallic catalysts under reaction conditions, and linking them to the observed catalytic properties is necessary for the rational design of the next generation of catalytic materials. Extended X-ray absorption fine structure (EXAFS) spectroscopy is a premier experimental method to address this issue, providing the possibility to track the changes in the structure of working catalysts. Unfortunately, the intrinsic heterogeneity and enhanced disorder characteristic of catalytic materials experiencing structural transformations under reaction conditions, as well as the low signal-to-noise ratio that is common for in situ EXAFS spectra hinder the application of conventional data analysis approaches. Here we address this problem by employing machine learning methods (artificial neural networks) to establish the relationship between EXAFS features and structural motifs in metals as well as oxide materials. We apply this approach to time-dependent EXAFS spectra acquired from copper-zinc nanoparticles during the electrochemical reduction of CO2 to reveal the details of the composition-dependent structural evolution and brass alloy formation, and their correlation with the cat...Continue Reading

References

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Sep 30, 2017·The Journal of Physical Chemistry Letters·Janis TimoshenkoAnatoly I Frenkel
Jul 17, 2018·Journal of the American Chemical Society·Hyo Sang JeonBeatriz Roldan Cuenya
Oct 20, 2018·Langmuir : the ACS Journal of Surfaces and Colloids·Yi FengXiwen Du
May 3, 2019·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·M AhmadiB Roldan Cuenya

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Citations

Mar 20, 2021·The Science of the Total Environment·Katja SchmeideAndreas C Scheinost
May 13, 2020·Physical Chemistry Chemical Physics : PCCP·Nicholas MarcellaAnatoly I Frenkel
Sep 29, 2020·Chemical Reviews·Janis Timoshenko, Beatriz Roldan Cuenya

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Methods Mentioned

BETA
atomic force microscopy
X-ray

Software Mentioned

Athena
FEFF

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