Metadynamics simulations reveal alloying-dealloying processes for bimetallic PdGa nanoparticles under CO2 hydrogenation
Julian F. Baumgärtner,
Andreas Müller,
Scott R. Docherty
et al.
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.
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