Mechanistic investigation into CO oxidation catalyzed by Au5 gold cluster

Abstract

The most studied reaction catalyzed by gold nanostructures is CO oxidation. The majority of the studies report Langmuir-Hinshelwood mechanism for CO oxidation. In this report, we present density functional theory results of CO oxidation catalyzed by Au5 gold nanocluster. Our results suggest that CO oxidation reaction proceeds via both mechanisms; Langmuir-Hinshelwood as well as Eley-Rideal mechanism.The most studied reaction catalyzed by gold nanostructures is CO oxidation. The majority of the studies report Langmuir-Hinshelwood mechanism for CO oxidation. In this report, we present density functional theory results of CO oxidation catalyzed by Au5 gold nanocluster. Our results suggest that CO oxidation reaction proceeds via both mechanisms; Langmuir-Hinshelwood as well as Eley-Rideal mechanism.