Metal nanomaterials are widely used in heterogeneous catalysis. Recent in situ and ex situ experiments have shown that the structure of metal nanomaterials will change under gas conditions, resulting in different physical and chemical properties. However, how to simulate the changed structures of the metal nanomaterials under gas environment is still a challenge both in experiment and theory. Herein, we developed a Kinetic Monte Carlo method to explore the structure of nanomaterials in changing gaseous environments. Using gold as an example, we systematically studied the atomic configurations of 13 surfaces ((100), (110), (111), (210), (211), (221), (310), (311), (320), (321), (322), (331), and (332)) and nanoparticles in the CO environment. Our work enlightens the importance of modeling the realistic structure on the understanding of catalytic activity of NPs and rational design of high-performance metal nanocatalysts in real reactions.

Reconstruction and reshaping dynamics of nanomaterials in a gas environment by DFT-based kinetic Monte Carlo simulations

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