Density functional study of the effect of cation exchanged Sn-Beta zeolite for the diels-alder reaction between furan and methyl acrylate

Paluka, Veerachart; Maihom, Thana; Warakulwit, Chompunuch; Srifa, Pemikar; Boekfa, Bundet; Treesukol, Piti; Poolmee, Potjaman; Limtrakul, Jumras

doi:10.1016/j.cplett.2020.137743

Cited by 6 publications

(2 citation statements)

References 38 publications

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“…Tin-containing zeolites display high catalytic activity in a multitude of Lewis acid driven transformations involving a wide collection of substrates. − This extraordinary catalytic performance in a large variety of chemical transformations has allowed applying these zeolites in the promotion of reaction cascades to produce γ-valerolactone or lactic acid/alkyl lactates. This last transformation has received much attention in recent years mainly because of the interest on developing sustainable, efficient, chemocatalytic routes to lactic acid, which would eventually overcome the troubles associated to its industrial production through fermentation .…”

Section: Introductionmentioning

confidence: 99%

Efficient Conversion of Glucose to Methyl Lactate with Sn-USY: Retro-aldol Activity Promotion by Controlled Ion Exchange

Jimenez-Martin

Orozco-Saumell

Hernando

et al. 2022

ACS Sustainable Chem. Eng.

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Sn-USY materials have been prepared through an optimized post-synthetic catalytic metalation procedure. These zeolites displayed, upon ion exchange with alkaline metals, an outstanding activity in the direct transformation of glucose into methyl lactate, yielding more than 70% of the starting glucose as the target product, and an overall combined retro-aldol condensation product yield above 95% in a short reaction time (<4 h). This outstanding catalytic performance is ascribed to the neutralization of Brønsted acid sites, the consequent depression of side reactions, and a higher population of tin open sites in the ion-exchanged Sn-USY zeolites. Reusability tests evidenced some loss of catalytic activity, partially caused by the closing of tin sites, although the use of small amounts of water in the reaction media demonstrated that this deactivation mechanism can be, at least, partially alleviated.

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Section: Introductionmentioning

confidence: 99%

Efficient Conversion of Glucose to Methyl Lactate with Sn-USY: Retro-aldol Activity Promotion by Controlled Ion Exchange

Jimenez-Martin

Orozco-Saumell

Hernando

et al. 2022

ACS Sustainable Chem. Eng.

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“…[38] These effects on unsaturated aliphatic, aromatic and heterocyclic compounds were theoretically examined by a combination of second order Møller-Plesset perturbation theory (MP2) and hybrid density functional M06-2X. [39] The M06 functionals [40] developed by the Truhlar group had also been successfully used for studying adsorption and reactions on acidic Zeolites [39,41,42], on Lewis-acid zeolites [43,44], on metallic catalysts [45][46][47][48][49], and on organic molecules [50,51]. Recently they have been applied to determine P-NMR chemical shifts of phosphorus-modi ed CHA zeolite.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Dehydration Reaction of Ethanol to Ethylene on Isomorphous B, Al, and Ga Substitution of H-ZSM-5 Zeolite: An Embedded ONIOM Study

Maeboonruan¹,

Boekfa²,

Maihom³

et al. 2021

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Dehydration reactions are important in the petroleum and petrochemical industries, especially for the feedstock production. In this work, the catalytic activity of zeolites with different acidities for the dehydration of ethanol to ethylene was investigated by calculations on cluster models of three isomorphous B, Al, and Ga substitution of H-ZSM-5 zeolites. Detailed reaction profiles for the dehydration reaction, assuming either a stepwise or a concerted mechanism, were calculated by using the ONIOM(MP2:M06-2X) + SCREEP method. The adsorption energies of ethanol are -21.6, -28.1 and -27.7 kcal/mol on H-[B]-ZSM-5, H-[Al]-ZSM-5, H-[Ga]-ZSM-5 zeolites, respectively. The stepwise mechanism was preferred on all isomorphous zeolites. The activation energies for the ethoxy formation as the rate-determining step are in range of 40.0 to 42.3 kcal/mol. The results indicated that the order of catalytic activity were H-[Al]-ZSM-5 > H-[Ga]-ZSM-5 > H-[B]-ZSM-5 for catalyzing the dehydration of ethanol to ethylene. Besides the acid strength, the zeolite framework affected the reaction by stabilizing the reaction intermediates leading to more stable adsorption complexes and lower activation barriers.

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Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study

et al. 2021

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Density functional study of the effect of cation exchanged Sn-Beta zeolite for the diels-alder reaction between furan and methyl acrylate

Cited by 6 publications

References 38 publications

Efficient Conversion of Glucose to Methyl Lactate with Sn-USY: Retro-aldol Activity Promotion by Controlled Ion Exchange

Efficient Conversion of Glucose to Methyl Lactate with Sn-USY: Retro-aldol Activity Promotion by Controlled Ion Exchange

Adsorption and Dehydration Reaction of Ethanol to Ethylene on Isomorphous B, Al, and Ga Substitution of H-ZSM-5 Zeolite: An Embedded ONIOM Study

Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study

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