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Bent Carbon Surface Moieties as Active Sites on Carbon Catalysts for Phosgene Synthesis |
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| Authors: | Navneet K Gupta Dr Anastasia Pashigreva Dr Evgeny A Pidko Prof Emiel J M Hensen Prof Leslaw Mleczko Dr Stefan Roggan Dr Erika E Ember Prof Johannes A Lercher |
| Institution: | 1. Technische Universit?t München, Department of Chemistry and Catalysis Research Center, Garching, Germany;2. Laboratory of Inorganic Materials Chemistry, Schuit Institute of Catalysis, Eindhoven University of Technology, Eindhoven, The Netherlands;3. Institute for Complex Molecular Systems, Eindhoven University of Technology, Eindhoven, The Netherlands;4. Technology Development, Bayer Technology Services GmbH, Leverkusen, Germany |
| 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 sp2 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 |