Abstract: Theoretical evidence is presented for the molecular and dissociative adsorption of O2 on free Au n Rh neutral, anionic and cationic clusters with 1 to 5 gold atoms, indicating that the stabilization of the activated di-oxygen species is a key factor for the unusual catalytic activities of Au-based catalysts. The structure, stability, for both molecular and dissociative O2 adsorption on Au n Rh n = 1–5 clusters has been investigated using density-functional theory. To find the transition states, the minimum energy paths have been explored for ...
(read more)
Topics: 
Chemical physics
Physical chemistry