|
|||||
|
|
Ketene as a Reaction Intermediate in the Carbonylation of Dimethyl Ether to Methyl Acetate over Mordenite |
|
| Authors: | Dominik B. Rasmussen Prof. Jakob M. Christensen Dr. Burcin Temel Dr. Felix Studt Dr. Poul Georg Moses Prof. Jan Rossmeisl Prof. Anders Riisager Prof. Anker D. Jensen |
| Affiliation: | 1. Department of Chemical and Biochemical Engineering, Technical University of Denmark, Building 229, 2800 Kgs. Lyngby (Denmark);2. Haldor Tops?e Research Laboratories, Nym?llevej 55, 2800 Kgs. Lyngby (Denmark);3. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (USA);4. Department of Physics, Technical University of Denmark, Building 307, 2800 Kgs. Lyngby (Denmark);5. Center for Catalysis and Sustainable Chemistry, Department of Chemistry, Technical University of Denmark, Building 207, 2800 Kgs. Lyngby (Denmark) |
| Abstract: | Unprecedented insight into the carbonylation of dimethyl ether over Mordenite is provided through the identification of ketene (CH2CO) as a reaction intermediate. The formation of ketene is predicted by detailed DFT calculations and verified experimentally by the observation of doubly deuterated acetic acid (CH2DCOOD), when D2O is introduced in the feed during the carbonylation reaction. |
| Keywords: | carbonylation density functional calculations heterogeneous catalysis reaction mechanisms zeolites |