1.
Angew Chem Int Ed Engl
; 55(5): 1728-32, 2016 Jan 26.
Article
in English
| MEDLINE
| ID: mdl-26791882
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 â â â 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.