Metadynamics simulations reveal alloying-dealloying processes for bimetallic PdGa nanoparticles under CO<sub>2</sub> hydrogenation
Julian F. Baumgärtner, Andreas Müller, Scott R. Docherty, Aleix Comas‐Vives, Pierre‐Adrien Payard, Christophe Copéret
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.
Topics & Concepts
Bimetallic stripMetadynamicsNanoparticleMaterials scienceMolecular dynamicsCatalysisAb initio quantum chemistry methodsChemical engineeringNanotechnologyComputational chemistryChemistryMetallurgyMoleculeOrganic chemistryMetalEngineeringCatalytic Processes in Materials ScienceNanomaterials for catalytic reactionsNanoporous metals and alloys