Adsorption sensitivity of nanocrystalline B-substituted H-ZSM-5 and alkali metal-exchanged M-ZSM-5 zeolites towards parent nitrosamine: A B97D study

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.