STRUCTURE OF BIAND TRINUCLEAR CLUSTERS OF ALUMINUM IONS AT THE CATIONIC SITES OF MORDENITE
A.V. Larin1,2, G.M. Zhidomirov1,3
1Moscow State University, Russia
2Plasmonika, Ural Building, Skolkovo Center, Moscow oblast, Russia
3Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: aluminum clusters, simulation, mordenite
Abstract
The structures and stability of bi- and trinuclear Al clusters at the cationic sites in an 8-membered ring of mordenite are calculated within the cluster approach using the DFT method. Adsorption heats of hydrogen and water, hydrogenation and hydrolysis reactions are compared with similar values for the Ga cluster at the cationic sites of a similar Ga-exchange form of mordenite whose existence is consistent with the experiment. The effect of a different arrangement of lattice aluminum atoms in the 8-membered ring of mordenite is analyzed.
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