Predictive thermochemistry of Zeolitic materials using accessible practical procedures

Abstract

Zeolites have wide application in industry, agriculture, medicine for ion exchange, for catalysis, and even for drug delivery so that it is important to understand their stability and synthesis. Although the standard thermochemical quantities (formula volume, enthalpies, entropies, and heat capacities) of zeolites are quite widely reported, there have been no general predictive procedures for the potentially vast numbers of possible examples of zeolites.We here consider some simple additive schemes for prediction of such properties. These demonstrate that zeolites behave in broad outline as standard ionic solids with dominant coulombic interactions. The Atom Sum method provides the necessary data for first thermochemical prediction with no need for inclusion of special group contributions.

Keywords

• Ionic
• Coulombic
• Additive
• Formula volume, enthalpy
• Entropy
• Heat capacity