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The role of the electrostatic potential, electric field and electric field gradient on the acidity of AFI and CHA zeotypes

Sastre, G; Lewis, DW; Corma, A; (2000) The role of the electrostatic potential, electric field and electric field gradient on the acidity of AFI and CHA zeotypes. PHYS CHEM CHEM PHYS , 2 (1) 177 - 185.

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Abstract

We consider the role of short- and long-range interactions in determining the acidity of microporous solids. Within the context of an interatomic forcefield approach and a correct treatment of long-range electrostatics we demonstrate the role of the electrostatic potential, electric field and electric field gradient in determining the vibrational frequency of a Bronsted acid centre. We demonstrate the applicability of these concepts for AlPO4-5, AlPO4-34, SSZ-24 and SSZ-13, in whose unit cells a single Bronsted acid site was introduced in the four different oxygens. Furthermore, we show, by using the energy required to elongate the OH bond-essentially the first stage of proton transfer-as a measure of acidity, how the vibrational frequency is related to the acid strength.

Type:Article
Title:The role of the electrostatic potential, electric field and electric field gradient on the acidity of AFI and CHA zeotypes
Keywords:ELECTRONEGATIVITY EQUALIZATION METHOD, AB-INITIO CALCULATIONS, QUANTUM-CHEMISTRY CALCULATIONS, ZEOLITE-CATALYZED-REACTIONS, MECHANICS FORCE-FIELD, MOLECULAR-DYNAMICS, TOLUENE ALKYLATION, FIRST-PRINCIPLES, ATOMIC CHARGES, SILICA
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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