Dynamic phase transitions dictate the size effect and activity of supported gold catalysts.

ABSTRACT: The landmark discovery of gold catalysts has aroused substantial interest in heterogeneous catalysis, yet the catalytic mechanism remains elusive. For carbon monoxide oxidation on gold nanoparticles (NPs) supported on ceria surfaces, it is widely believed that carbon monoxide adsorbs on the gold particles, while the reaction occurs at the gold/ceria interface. Here, we have investigated the dynamic changes of supported gold NPs with various sizes in a carbon monoxide oxidation atmosphere using deep potential molecular dynamics simulations. Our results reveal that the structure of tiny gold particles in carbon monoxide atmospheres becomes highly disordered and undergoes phase transition. Such a liquid-like structure provides massive reactive sites, enabling facile carbon monoxide oxidation

SUBMITTER: Zhou L 

PROVIDER: S-EPMC11661437 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature