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Wiley, Angewandte Chemie International Edition, 5(55), p. 1728-1732, 2016

DOI: 10.1002/anie.201508922

Wiley, Angewandte Chemie, 5(128), p. 1760-1764

DOI: 10.1002/ange.201508922

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

Journal article published in 2016 by Navneet K. Gupta ORCID, Anastasia Pashigreva ORCID, Evgeny A. Pidko ORCID, Emiel J. M. Hensen ORCID, Leslaw Mleczko ORCID, Stefan Roggan ORCID, Erika E. Ember ORCID, Johannes A. Lercher
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.