The design and catalytic performance of molybdenum active sites on an MCM-41 framework for the aerobic oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran

Wang, Zhao-Meng; Liu, Lijuan; Xiang, Bo; Wang, Yue; Lyu, Yajing; Qi, Ting; Si, Zhen-Bing; Yang, Haoxiong; Hu, Changwei

doi:10.1039/c8cy02291g

Cited by 13 publications

(5 citation statements)

References 72 publications

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“…The covalent embedding model is extensively used for studies of porous catalytic materials, with a number of recent ChemShell investigations targeting microporous zeolites [202][203][204][205] and mesoporous MCM-41. 206,207 Nastase et al used QM/MM simulations of the zeolites H-ZSM-5 and H-Y to study a crucial step in the conversion of methanol to hydrocarbons where the intermediate dimethyl ether is formed. 208 The results highlighted the importance of the strength of the Brønsted acidic character at the active site on the stability of dimethyl ether, which may help to explain the superior catalytic performance of H-ZSM-5.…”

Section: Solid State Embeddingmentioning

confidence: 99%

Multiscale QM/MM modelling of catalytic systems with ChemShell

You

Sen

Yong

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Solid State Embeddingmentioning

confidence: 99%

Multiscale QM/MM modelling of catalytic systems with ChemShell

You

Sen

Yong

et al. 2023

Phys. Chem. Chem. Phys.

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“…Molybdenum oxides are also responsive to catalytic HMF conversion. Wang et al [87] theoretically designed two active sites Several benefits of titanium oxide include low cost, easy preparation, convenient separation, a wide range of catalytic uses, and broad future applications, so this type of materials was also appliable in selective HMF oxidation into DFF. Gupta et al [88] synthesized TiO 2 NPs embedded in the functionalized acidic carbon as an active heterogeneous catalyst, which selectively oxidized HMF to DFF in water with a DFF yield of 88 %.…”

Section: Othersmentioning

confidence: 99%

“…Molybdenum oxides are also responsive to catalytic HMF conversion. Wang et al [87] . theoretically designed two active sites − (SiO) 2 Mo(O) 2 ([Mo‐4]) and − (SiO) 3 Mo(OH)(O)([Mo‐5]) on the pore surface of MCM‐41 molecular sieve.…”

Section: Hmf‐dff‐ffca‐fdca Reaction Pathmentioning

confidence: 99%

Recent Progress in Metal‐Catalyzed Selective Oxidation of 5‐Hydroxymethylfurfural into Furan‐Based Value‐Added Chemicals

Zhang

Chen

et al. 2023

The Chemical Record

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5‐hydroxymethylfurfural (HMF), one of the most significant biomass‐derived renewable resources, has been widely utilized to create furan‐based value‐added chemicals such as 2,5‐diformylfuran (DFF), 5‐hydroxymethyl‐2‐furancarboxylic acid (HMFCA), 5‐formyl‐2‐furancarboxylic acid (FFCA), and 2,5‐furan dicarboxylic acid (FDCA). Indeed, DFF, HMFCA and FFCA are key intermediate products during the oxidation of HMF to FDCA. Herein, this review aims to demonstrate the recent advances in metal‐catalyzed oxidation of HMF into FDCA via two different reaction routes (HMF‐DFF‐FFCA‐FDCA and HMF‐HMFCA‐FFCA‐FDCA). All the four furan‐based compounds are comprehensively discussed by the selective oxidation of HMF. Additionally, various metal catalysts, reaction conditions, and reaction mechanisms used to obtain the four different products are systematically reviewed. It is anticipated that this review will provide related researchers with new perspectives and speed up the development of this field.

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“…Among them, fructose can be converted to 5-hydroxymethylfurfural (HMF), − which is a building block platform bridging biomass chemistry and petrochemistry. Usually, HMF can be used as a starting material to yield a range of high-value-added chemicals such as 5-ethoxymethylfurfural (EMF), , 2,5-diformylfuran, , 2,5-furandicarboxylic acid, , and 2,5-dimethylfuran …”

Section: Introductionmentioning

confidence: 99%

Theoretical Insights into the Cooperative Catalytic Mechanism of a PW-Containing Keggin Heteropolyacid Anion and Ethanol toward Conversion of Fructose into 5-Ethoxymethylfurfural in Ethanol Solution

Yang

Xiang

et al. 2021

ACS Sustainable Chem. Eng.

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Toward the conversion of fructose and ethanol into 5-ethoxymethylfurfural (EMF), the catalytic contribution of typical functional groups in PW-containing Keggin polyoxometalates has been theoretically studied at the M06/LANL2DZ,6-31++G(d,p) level in ethanol solution. The [HPW12O40]2– anion is regarded as the model catalyst for the PW-containing polyoxometalates of both homogeneous and heterogeneous catalysts in ethanol solution, as it possesses basic functional groups, that is, [W–OcH–W], [WOdH], and [WOd]. The [HPW12O40]2– anion displays good catalytic activity, which originates from the contained proton H+, that is, both [W–OcH–W] and [WOdH] catalytically active sites. Herein, over both [W–OcH–W] and [WOdH], the rate-controlling steps are associated with both C2–OH and C1–H bond cleavages in fructose moiety, respectively. A mechanism of proton-induced C–H bond cleavage is proposed, in which the [HPW12O40]2– anion is responsible for both the C–OH bond cleavage and C–O–C ether–oxygen bond formation, while the ethanol solvent answers for the C–H activation of the protonated intermediates. The appropriate protonation capacity of a protic solvent plays an important role in the conversion of fructose and ethanol into EMF. Alternatively, the [HPW12O40]2– anion displays almost no catalytic activity toward the O–H bond cleavage through [2 + 2] addition, which comes from the very strong Lewis acidity of the W-site.

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The design and catalytic performance of molybdenum active sites on an MCM-41 framework for the aerobic oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran

Abstract: The catalytic activity decreases as –(SiO)3Mo(OH)(O) > –(SiO)2Mo(O)2 > –(O)4–MoO.

Cited by 13 publications

References 72 publications

Multiscale QM/MM modelling of catalytic systems with ChemShell

Multiscale QM/MM modelling of catalytic systems with ChemShell

Recent Progress in Metal‐Catalyzed Selective Oxidation of 5‐Hydroxymethylfurfural into Furan‐Based Value‐Added Chemicals

Theoretical Insights into the Cooperative Catalytic Mechanism of a PW-Containing Keggin Heteropolyacid Anion and Ethanol toward Conversion of Fructose into 5-Ethoxymethylfurfural in Ethanol Solution

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