Abstract
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.
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Chatterjee, A. (2006). Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials. In: Alexandrov, V.N., van Albada, G.D., Sloot, P.M.A., Dongarra, J. (eds) Computational Science – ICCS 2006. ICCS 2006. Lecture Notes in Computer Science, vol 3993. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11758532_12
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DOI: https://doi.org/10.1007/11758532_12
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-34383-7
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