Bent Carbon Surface Moieties as Active Sites on Carbon Catalysts for Phosgene Synthesis

Abstract

Active sites in carbon-catalyzed phosgene synthesis from gaseous CO and Cl2 have been identified using C60 fullerene as a model catalyst. The carbon atoms distorted from sp(2) coordination in non-planar carbon units are concluded to generate active Cl2 . Experiments and density functional theory calculations indicate the formation of a surface-bound [C60 ⋅⋅⋅Cl2 ] chlorine species with radical character as key intermediate during phosgene formation. It reacts rapidly with physisorbed CO in a two-step Eley-Rideal-type mechanism.

Keywords: chlorine; density functional calculations; fullerenes; phosgene; reaction mechanisms.