Carbonates in zeolites: Formation,properties, reactivity |
| |
| Authors: | Andrey A Rybakov Ilya A Bryukhanov Alexander V Larin Georgy M Zhidomirov |
| |
| Institution: | 1. Department of Chemistry, Moscow State University, Leninskie Gory, GSP‐2, Moscow, Russia;2. Department of Mechanics and Mathematics, Moscow State University, Leninskie Gory, GSP‐2, Moscow, Russia;3. Quantum Chemistry Department, Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russia |
| |
| Abstract: | Two possible schemes of carbonate formation (with and without water participation) in cationic form zeolites are considered. Activation energy for the formation of hydrogen carbonate in NaX zeolite from water and carbon dioxide is calculated at the DFT level with periodic boundary conditions, while the problems of modeling the formation of symmetric carbonate in the same zeolite are discussed. The formation of copper carbonate is studied using binuclear CuOCu clusters from CO2 where the influence of water on the barrier is discussed. The questions related to DFT application to binuclear copper clusters are also considered by comparison with the data obtained at the MP2 level. The reactivity of copper carbonate is tested in the reaction with methanol. © 2015 Wiley Periodicals, Inc. |
| |
| Keywords: | zeolites carbonylation DFT carbonates carbon dioxide |
|
|
