Article ID Journal Published Year Pages File Type
5393230 Computational and Theoretical Chemistry 2015 12 Pages PDF
Abstract
In this work, adsorption of parent nitrosamine (NA) on the B/H-and M-ZSM-5 zeolites has been investigated using the quantum 10T cluster at B97D/6-311++G(d,p) level and 46T cluster at the ONIOM(B97D/6-311++G(d,p):HF/STO-3G) level of theory.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Adsorption sensitivity of nanocrystalline B-substituted H-ZSM-5 and alkali metal-exchanged M-ZSM-5 zeolites towards parent nitrosamine: A B97D study
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