Structure and dissociation mechanisms of methanol in ZSM-5 zeolite

Autor:	R. Vetrivel, E.A. Colbourn, C. R. A. Catlow
Rok vydání:	1989
Předmět:	General Engineering Ab initio Electronic structure Molecular sieve Dissociation (chemistry) Condensed Matter::Materials Science chemistry.chemical_compound Adsorption chemistry Molecule Physical chemistry Methanol Physics::Chemical Physics Physical and Theoretical Chemistry Zeolite
Zdroj:	The Journal of Physical Chemistry. 93:4594-4598
ISSN:	1541-5740 0022-3654
DOI:	10.1021/j100348a038
Popis:	The authors use a combination of lattice simulation calculations and ab initio quantum mechanical techniques to study the adsorption behavior of methanol in ZSM-5. We locate the low-energy adsorption sites for the methanol molecule inside the pores of the ZSM-5 zeolite using lattice simulation techniques. Electronic structure calculations are carried out on the cluster representing the adsorption complex, while an array of point charges are included to represent the long-range electrostatic effects. We propose a dissociation mechanism for methanol at the Broensted acid site of this zeolite.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::807c98d86515fcd815209b94f2776cb2 https://doi.org/10.1021/j100348a038 Zobrazit plný text záznamu