Calculations on electrostatic properties of HY zeolite

G. Ferenczy, János G. Ángyán

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The Madelung potential and field of monopoles and dipoles have been calculated to study the electrostatic effects in HY zeolite. Calculations on the acidity and the vibrational frequency sequence of skeletal OH groups based on pure electrostatics support the conclusions derived from experiments. The electrostatic potential in the large cavity is found to be smaller than in zeolite Y containing a metal cation but larger than that of discrete molecules. Dipoles give an important contribution to the electrostatic potential of supercages but their contribution to the field is negligible. The importance of long-range effects at atomic sites is emphasized.

Original languageEnglish
Pages (from-to)3461-3466
Number of pages6
JournalJournal of the Chemical Society - Faraday Transactions
Volume86
Issue number20
DOIs
Publication statusPublished - 1990

Fingerprint

Zeolites
Electrostatics
electrostatics
dipoles
Vibrational spectra
Acidity
acidity
monopoles
Cations
Metals
cations
cavities
Molecules
metals
molecules
Experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Calculations on electrostatic properties of HY zeolite. / Ferenczy, G.; Ángyán, János G.

In: Journal of the Chemical Society - Faraday Transactions, Vol. 86, No. 20, 1990, p. 3461-3466.

Research output: Contribution to journalArticle

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