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Insights into adsorption of various gases on extra-framework cations of zeolite: A dispersion corrected DFT study on zeolite cluster models with Li+, Na + and K + charge compensating ions by Devasia, George (author);Kumar, Ravi (author);Vaval, Nayana (author);Krishnamurty, Sailaja (author) is a Materials Science article available to read on EtoBox.
What is Insights into adsorption of various gases on extra-framework cations of zeolite: A dispersion corrected DFT study on zeolite cluster models with Li+, Na + and K + charge compensating ions about?
Design of an economical and sustainable gas separation material is relevant in several industrial processes. Zeolites with tunable pore sizes are ideal molecular sieves of many gases. The adsorption centers of these molecular sieves are extra-framework Lewis acid centers. In this study, we attempt to delineate the electronic properties of such centers (Li + , Na + and K + ) and their sorption properties towards N 2 , O 2 , CO, CO 2 and H 2 . Negative framework of zeolites are modeled using different cluster models that present distinct electronic environment and role of this environment on the Lewis acidity of the cation. The sorption property towards different gases is evaluated using dispersion corrected DFT studies. The results obtained are benchmarked for one of the studied model using CCSD calculations. The results indicate that while the local environment modulates the adsorption properties, the relative adsorption properties between different ions follow the same order irrespective of the type of negative framework modeled. This reveals that intrinsic atomic properties of the charge compensating cations drive the sorption properties of the zeolites. Adsorption energies compo
Who reads Insights into adsorption of various gases on extra-framework cations of zeolite: A dispersion corrected DFT study on zeolite cluster models with Li+, Na + and K + charge compensating ions?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Devasia, George (author);Kumar, Ravi (author);Vaval, Nayana (author);Krishnamurty, Sailaja (author)
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Materials Science (Physical Sciences)