Trivalent ions modification for high-silica mordenite: A first principles study

Chen, Fayun; Zhang, Laijun; Feng, Gang; Wang, Xuewen; Zhang, Rongbin; Liu, Jianwen

doi:10.1016/j.apsusc.2017.10.086

Cited by 16 publications

(2 citation statements)

References 67 publications

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“…The main reason is attributed to more Brønsted acid sites produced from the low Si/Al ratio zeolite compared to that from the high Si/Al ratio zeolite. 51,64 These Brønsted acid sites subsequently enhance the adsorption. For Si/Al = 1, the exchange energies for Cs + and Sr 2+ inside acidic sodalite are exothermic at À1.04 and À0.83 eV, respectively.…”

Section: Acidity/basicity Effectmentioning

confidence: 99%

Unravelling the origin of long-term stability for Cs⁺ and Sr²⁺ solidification inside sodalite

Luo

Yang

Cao

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Acidity/basicity Effectmentioning

confidence: 99%

Unravelling the origin of long-term stability for Cs⁺ and Sr²⁺ solidification inside sodalite

Luo

Yang

Cao

et al. 2022

Phys. Chem. Chem. Phys.

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“…Elements of different groups (III, IV, V, VI, and VII) have been introduced into zeolite frameworks. It has been shown that the local coordination environment around the positions where metal ions are incorporated have a great effect on the structure and acidity of the zeolites, and therefore on the catalytic reactivity [3][4][5][6][7][8][9]. Therefore, it is important to investigate the relationships among location, stability, and structural properties of different heteroatoms in frameworks [1].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Zirconium Isomorphous Substitution into Zeolite Frameworks

Xing

Wang

et al. 2019

Molecules

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Systematic periodic density functional theory computations including dispersion correction (DFT-D) were carried out to determine the preferred location site of Zr atoms in sodalite (SOD) and CHA-type topology frameworks, including alumino-phosphate-34 (AlPO-34) and silico-alumino-phosphate-34 (SAPO-34), and to determine the relative stability and Brönsted acidity of Zr-substituted forms of SOD, AlPO-34, and SAPO-34. Mono and multiple Zr atom substitutions were considered. The Zr substitution causes obvious structural distortion because of the larger atomic radius of Zr than that of Si, however, Zr-substituted forms of zeolites are found to be more stable than pristine zeolites. Our results demonstrate that in the most stable configurations, the preferred favorable substitutions of Zr in substituted SOD have Zr located at the neighboring sites of the Al-substituted site. However, in the AlPO-34 and SAPO-34 frameworks, the Zr atoms are more easily distributed in a dispersed form, rather than being centralized. Brönsted acidity of substituted zeolites strongly depends on Zr content. For SOD, substitution of Zr atoms reduces Brönsted acidity. However, for Zr-substituted forms of AlPO-34 and SAPO-34, Brönsted acidity of the Zr-O(H)-Al acid sites are, at first, reduced and, then, the presence of Zr atoms substantially increased Brönsted acidity of the Zr-O(H)-Al acid site. The results in the SAPO-34-Zr indicate that more Zr atoms substantially increase Brönsted acidity of the Si-O(H)-Al acid site. It is suggested that substituted heteroatoms play an important role in regulating and controlling structural stability and Brönsted acidity of zeolites.

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Analysis of theoretical and experimental X-ray diffraction patterns for distinct mordenite frameworks

et al. 2019

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Trivalent ions modification for high-silica mordenite: A first principles study

Cited by 16 publications

References 67 publications

Unravelling the origin of long-term stability for Cs⁺ and Sr²⁺ solidification inside sodalite

Unravelling the origin of long-term stability for Cs⁺ and Sr²⁺ solidification inside sodalite

Theoretical Study of Zirconium Isomorphous Substitution into Zeolite Frameworks

Analysis of theoretical and experimental X-ray diffraction patterns for distinct mordenite frameworks

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Trivalent ions modification for high-silica mordenite: A first principles study

Cited by 16 publications

References 67 publications

Unravelling the origin of long-term stability for Cs+ and Sr2+ solidification inside sodalite

Unravelling the origin of long-term stability for Cs+ and Sr2+ solidification inside sodalite

Theoretical Study of Zirconium Isomorphous Substitution into Zeolite Frameworks

Analysis of theoretical and experimental X-ray diffraction patterns for distinct mordenite frameworks

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Product

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Unravelling the origin of long-term stability for Cs⁺ and Sr²⁺ solidification inside sodalite

Unravelling the origin of long-term stability for Cs⁺ and Sr²⁺ solidification inside sodalite