Published in
Royal Society of Chemistry, Chemical Science, 13(15), p. 4871-4880, 2024
DOI: 10.1039/d4sc00484a
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Metadynamics simulations reveal alloying-dealloying processes for bimetallic PdGa nanoparticles under CO<sub>2</sub> hydrogenation
Journal article published in 2024 by
Julian F. Baumgärtner 
,
Andreas Müller,
Scott R. Docherty ,
Aleix Comas-Vives ,
Pierre-Adrien Payard ,
Christophe Copéret
,
Andreas Müller,
Scott R. Docherty ,
Aleix Comas-Vives ,
Pierre-Adrien Payard ,
Christophe Copéret
This paper is made freely available by the publisher.
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Abstract
A combination of ab initio molecular dynamics/metadynamics and in situ spectroscopy reveal the structural response of mono- and bimetallic nanoparticles to adsorbates under various conditions relevant to the hydrogenation of carbon dioxide.