Metadynamics simulations reveal alloying-dealloying processes for bimetallic PdGa nanoparticles under CO2 hydrogenation

• DOI: 10.1039/d4sc00484a
• Publication Date: 2024-02-29T15:11:35Z
• Authors: Julian F. Baumgär...; Andreas Müller; Scott R. Docherty; Aleix Comas-Vives; Pierre-Adrien Payard; Christophe Copéret
• Keywords: Chemistry; 01 natural sciences; 0104 chemical sciences

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.