Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles

The electroreduction of CO2 to carbon-containing products carries considerable significance. Cu-Au alloys have been considered as potential bimetallic catalysts recently. However, the current theoretical study of obtaining Cu-Au alloys that could enhance the catalytic activity is insufficiently thorough. Herein, the structural properties and phase transition rules of Cu-Au nanoparticles are investigated utilizing molecular dynamics. The results indicate that the percentage of disordered atoms in Cu-Au nanoparticles decreases and the melting temperature increases with the growth of particle size. Moreover, the coordination number decreases with increasing radial distance. Cu-Au nanoparticles are coexisting in crystalline and amorphous states during melting. The structural properties of Cu-Au catalysts could be regulated by the phase transition rules, which provided a theoretical basis for the modification of surface activity.