Understanding the zeolites catalyzed isobutane alkylation based on their topology effects on the reactants adsorption

Cao, Piao; Li, Bihong; Sun, Weizhen; Zhao, Ling

doi:10.1016/j.ces.2021.117387

Cited by 9 publications

(5 citation statements)

References 58 publications

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“…This results in stronger van der Waals forces, promoting the accumulation of PH 3 in LTL compared to GME ( R = 0.94). The effect of expansion is also discussed in the previous work 32,70 and it is emphasized that in addition to the structural properties of zeolites, the expansion in the channels, as indicated by the ratio of PLD to LCD, has a significant effect on the PH 3 adsorption performance.…”

Section: Resultsmentioning

confidence: 93%

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Yan,

Tong,

Gao

et al. 2024

AIChE Journal

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Developing highly efficient adsorbents to remove trace PH3 from circulating H2 is essential for electronic‐grade silica production. Here, the pure PH3 adsorption and PH3/H2 separation performances of 103 all‐silica zeolites under various operating conditions were simulated using grand canonical Monte Carlo simulation. Based on our well‐validated force field, the optimal ranges of zeolites and the most decisive factors for pure PH3 adsorption and separation were identified by the combination of quantitative structure–activity relationship, Pearson coefficient, and adsorption density profile. Finally, the top 17 zeolites were identified through TSA, PSA, and VSA processes, which typically feature 10‐membered rings as limiting pores. Structures with 1D channels show the best performance. Some 2D and 3D zeolites (i.e., IMF, ITH, ITR, MEL, TUN), which are characterized by interconnected straight channels with cavities at channel intersections, also exhibit high selective adsorption capacities for PH3. This work provides direction for the design of novel zeolites.

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Section: Resultsmentioning

confidence: 93%

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Yan,

Tong,

Gao

et al. 2024

AIChE Journal

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“…The catalytic stability of zeolites is related to their adsorption selectivity [40]. The researchers showed that the adsorption affinity of zeolites for C 4 decreases as the Si/Al ratio increases.…”

Section: Figurementioning

confidence: 99%

“…The adsorption affinity decreases with an increase in the Si/Al ratio in FAU-type zeolites, while for 1butene the decrease is more prominent. The adsorption capacity of zeolites for isobutane and 1butene depends on the interaction between the adsorbents and adsorbates at low pressures and the effective void volume of the adsorbents at high pressures, and MTW zeolites with large PLD/LCD ratios show high catalytic stability [40].…”

Section: Figurementioning

confidence: 99%

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Zeolite-Containing Catalysts in Alkylation Processes

Huseynova¹,

Мuхtаrоvа²,

Aliyeva³

et al. 2022

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This article provides an overview of zeolite-containing catalysts used in the alkylation of benzene and toluene with olefins, isobutane with butenes and butane-butene fractions, gasoline and oil fractions with olefins, propane-propylene, and butane-butylene fractions of catalytic cracking. Zeolites have various types of structures, including BEA, MFI, MWW, FAU, etc., which differ in pore size and the number and location of the channels. High-silica zeolites have a large pore volume, high acidity, good hydrothermal stability, and molecular sieve properties that provide high selectivity in alkylation processes.

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“…Since the development of the first synthetic zeolites between 1940 (Barrer, 1948) and 1950 (Milton, 1959), the improvement on the synthesis process of these materials has been attracting continuous interest in the academic and industrial spheres, as these materials have controllable acidity, high surface area, high thermal and hydrothermal stability, enabling the use of these structures in a wide range of applications, such as adsorbents (Rodeghero et al, 2019;Cao et al, 2021), ion exchangers (Figueiredo et al, 2018;Kwon et al, 2021) and catalysts in the fine chemical and petrochemical industries (Kosareva et al, 2021;Imyen et al, 2021). Among these structures, ZSM-12 (MTW-type structure) is a zeolite with high silica content, having a system of onedimensional channels that do not intersect.…”

Section: Introductionmentioning

confidence: 99%

Effect of use of methyltriethylamonium chloride individually and combined with n-butylamine on the characteristics of the ZSM-12 zeolite crystallization process

Gouveia

Alencar

Silva

et al. 2022

RSD

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The improvement of the structure of the ZSM-12 zeolite has been extensively studied, due to its shape selectivity properties, acidity and hydrothermal stability, with this zeolite being used in a wide range of applications, such as adsorbent, ion exchanger and in important reactions in the petrochemical area. In this work, the effect on the crystallization characteristics and physicochemical properties of the ZSM-12 zeolite using methyltriethylammonium chloride, individually, and combined with n-butylamine, as structure-directing agent was studied. The syntheses were carried out at 160 and 170 °C between 48 and 144 h in static medium. The samples obtained were characterized by the techniques of X-ray diffraction, thermal analysis, nitrogen adsorption-desorption and temperature-programmed ammonia desorption. The simultaneous use of methyltriethylammonium chloride and n-butylamine, at a ratio of 0.2, promoted the obtainment of highly crystalline ZSM-12, with an increase in the microporous area and acidity, denoting an improvement in the physicochemical properties of this zeolite.

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Understanding the zeolites catalyzed isobutane alkylation based on their topology effects on the reactants adsorption

Cited by 9 publications

References 58 publications

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Zeolite-Containing Catalysts in Alkylation Processes

Effect of use of methyltriethylamonium chloride individually and combined with n-butylamine on the characteristics of the ZSM-12 zeolite crystallization process

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Understanding the zeolites catalyzed isobutane alkylation based on their topology effects on the reactants adsorption

Cited by 9 publications

References 58 publications

Large‐scale computational screening of highly effective zeolites for trace PH3 capture from hydrogen

Large‐scale computational screening of highly effective zeolites for trace PH3 capture from hydrogen

Zeolite-Containing Catalysts in Alkylation Processes

Effect of use of methyltriethylamonium chloride individually and combined with n-butylamine on the characteristics of the ZSM-12 zeolite crystallization process

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Product

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Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen