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