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This study is based on our earlier work with reactivity index to propose intra and inter molecular reactivity in catalytic materials using density functional theory, within the domain of hard soft acid base (HSAB) principle. We have as well shown a small example to show directly the utility of this method in elucidating acidity in catalytic material of interest. Our goal is to show that a simple theory can be useful to design new futuristic material of interest.

Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials