A theoretical study of the effect of exchange cations in surface of ZSM-5 lamellar zeolites
Por:
Antúnez-García J., Yocupicio-Gaxiola R.I., Serrato A.R., Petranovskii V., Murrieta-Rico F.N., Shelyapina M.G., Fuentes-Moyado S.
Publicada:
1 ene 2023
Resumen:
The electronic properties of various cationic forms of MFI type lamellar zeolites were studied using DFT calculations and compared with their bulk counterparts. In this study, Na+ and H+ cations were considered for the effect of charge deficit compensation on the surface of lamellar zeolites. The results show that lamellar zeolites in different cationic forms exhibit two distinct band gap widths, whose values are lower than those of their bulk counterparts and arise from the surface atoms. Furthermore, the results suggest that the Na+ cation behaves as a structure-directing agent on the surface, while H+ passivates the surface of the lamellar zeolites. © 2022 Elsevier Inc.
Filiaciones:
Antúnez-García J.:
Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, B. C, Ensenada, 22800, Mexico
Yocupicio-Gaxiola R.I.:
Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, B. C, Ensenada, 22800, Mexico
Serrato A.R.:
Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, B. C, Ensenada, 22800, Mexico
Petranovskii V.:
Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, B. C, Ensenada, 22800, Mexico
Murrieta-Rico F.N.:
Universidad Politécnica de Baja California, Ingeniería Mecatrónica, Baja California, Mexicali, 21376, Mexico
Shelyapina M.G.:
Saint-Petersburg State University, 7/9 Universitetskaya nab., St. Petersburg, 199034, Russian Federation
Fuentes-Moyado S.:
Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, B. C, Ensenada, 22800, Mexico
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