A theoretical study of the effect of exchange cations in surface of ZSM-5 lamellar zeolites

被引：4

作者：

Antunez-Garcia, Joel ^{[1
]}

Yocupicio-Gaxiola, Rosario I. ^{[1
]}

Serrato, Armando Reyes ^{[1
]}

Petranovskii, Vitalii ^{[1
]}

Murrieta-Rico, Fabian N. ^{[2
]}

Shelyapina, Marina G. ^{[3
]}

Fuentes-Moyado, Sergio ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Ctr Nanociencias & Nanotecnol, Ensenada 22800, Baja California, Mexico

[2] Univ Politecn Baja California, Ingn Mecatron, Mexicali 21376, Baja California, Mexico

[3] St Petersburg State Univ, 7-9 Univ Skaya Nab, St Petersburg 199034, Russia

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2023年 / 317卷

关键词：

Lamellar zeolites; ZSM-5; zeolite; DFT; Density functional theory; CATALYTIC CRACKING; SHAPE SELECTIVITY; ACTIVE-SITES; CRYSTAL SIZE; WATER; CONFINEMENT; MORDENITE; CHEMISTRY; FLUORIDE; SENSORS;

D O I：

10.1016/j.jssc.2022.123725

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic properties of various cationic forms of MFI type lamellar zeolites were studied using DFT calcu-lations 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.

引用

页数：8

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