• Mahjoubeh Jahantab

      Articles written in Journal of Chemical Sciences

    • Adsorption of parent nitrosamine on the nanocrystaline M-ZSM-5 zeolite: A density functional study

      Hossein Roohi Mahjoubeh Jahantab

      More Details Abstract Fulltext PDF

      The adsorption of parent nitrosamine (NA) on the Brønsted acid sites of M-ZSM-5 (M = H, Li and Na) zeolites have been investigated via the utilization of 10T cluster model by density functional calculations, at the B3LYP/6-311++G(d,p) level. Two A and B complexes with two types O(N)…M and NH…O$_Z$ interactions were predicted from adsorption of nitrosamine on the M-zeolite clusters. The comparison of interaction energies shows that the order of energies for adsorption of NA on the Brønsted acid site of M-ZSM-5 is Na Li < H for the A complexes and Li < H for the B complexes. The calculated adsorption enthalpy of NA on the Brønsted acid site of 10T cluster of M-ZSM-5 catalyst ranges from −14.41 to −52.95 kJ/mol. The acid strength of H-ZSM-5 was found to exceed those of the corresponding to the alkali metal ion-exchanged zeolites. The results reveal that the interaction between hydrogen of NA and O$_Z$ of framework is weaker than O(N)…M one. The NH…O$_Z$ and O(N)…H$_Z$ hydrogen bonds in these complexes are electrostatic and partially covalent in nature, respectively. The results of natural bond orbital (NBO) analysis showed that charge transfer occurs from NA to M-zeolite cluster.

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