Equilibrium Shapes of Ag, Ni, and Ir Nanoparticles under CO Conditions

Metal nanoparticles are widely used in catalysis by virtue of their excellent physicochemical properties, which closely related to morphology. In this work, we predict the reshaping Ag, Ni, and Ir metal under a CO atmosphere using recently proposed multiscale structure reconstruction model. low-pressure environment, temperature has little effect on structures Ag nanoparticles. However, will change significantly high- low-temperature environments. Ni greatly affected environment due stronger interactions with CO. This study demonstrates structural changes different pressures temperatures, providing theoretical guidance for situ experiments rational design nanocatalysts.