A philicity based analysis of adsorption of small molecules in zeolites
Angeles Cuán Marcelo Galván Pratim Kumar Chattaraj
Click here to view fulltext PDF
Permanent link:
https://www.ias.ac.in/article/fulltext/jcsc/117/05/0541-0548
Adsorption of small molecules like CH4, CO and NH3 into the acid sites of zeolites is analysed as an interaction between an electrophile and a nucleophile. Global reactivity descriptors like softness and electrophilicity, and local reactivity descriptors like the Fukui function, local softness and local philicity are calculated within density functional as well as Hartree-Fock frameworks using both Mulliken and Hirshfeld population analysis schemes. The HSAB principle and the best electrophile-nucleophile combination suggest that the reaction between the NH3 and Brönsted acid site of the zeolite is the strongest. Interaction between the zeolite and a small probe molecule takes place through the most electrophilic atom of one with the most nucleophilic atom of the other. This result is in conformity with those provided by the frontier orbital theory and the local HSAB principle.
Angeles Cuán1 2 Marcelo Galván1 3 Pratim Kumar Chattaraj1 4
Volume 135, 2023
All articles
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode
© 2022-2023 Indian Academy of Sciences, Bengaluru.