Adsorption of O₂ on the Preferred -O-Au Sites of Small Gold Oxide Clusters: Charge-dependent Interaction and Activation.

ABSTRACT: Decades of research have illuminated the significant roles of gold/gold oxide clusters in small molecule catalytic oxidation. However, many fundamental questions, such as the actual sites to adsorb and activate O₂ and the impact of charge, remain unanswered. Here, we have utilized an improved genetic algorithm program coupled with the DFT method to systematically search for the structures of Au_1-5O_x^-/+/0 (x = 1-4) and calculated binding interactions between Au_1-5O_x^-/+/0 (x = 1-2) and O₂, aiming to determine the active sites and to elucidate the impact of different charge states in gold oxide systems. The results revealed that the reactivity of all three kinds of small gold ox

SUBMITTER: Huang L 

PROVIDER: S-EPMC11013888 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature