Mechanistic insights into the catalytic transfer hydrogenation of furfural to furfuryl alcohol over a N-doped carbon-supported Ni single atom catalyst from first principles

Yang, Fan; Lai, Wenzhen

doi:10.1039/d3nj01413d

Cited by 7 publications

(3 citation statements)

References 69 publications

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“…To determine the transfer reaction mechanism, Yang et al also carried out theoretical calculations on furfural transfer hydrogenation over Ni 1 /NC. 86 The results showed that the O−H bond of isopropanol was first activated and transferred to noncoordinated pyridinic N atoms, while Ni activated the C− H bond to form a metal−hydride bond. In the second stage, the H atoms were transferred from Ni sites to the carbonyl group of furfural, followed by the H transfer from the noncoordinated pyridinic N to the carbonyl oxygen.…”

Section: Furfural Conversionmentioning

confidence: 99%

“…The difference was attributed to the lower steric hindrance and inertness of the Ni–N 3 sites. To determine the transfer reaction mechanism, Yang et al also carried out theoretical calculations on furfural transfer hydrogenation over Ni 1 /NC . The results showed that the O–H bond of isopropanol was first activated and transferred to noncoordinated pyridinic N atoms, while Ni activated the C–H bond to form a metal–hydride bond.…”

Section: Application Of Sacs In Biomass Chemical Conversionmentioning

confidence: 99%

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Single-Atom Metal Catalysts for Catalytic Chemical Conversion of Biomass to Chemicals and Fuels

Chen,

Xiao,

Guo

et al. 2024

ACS Catal.

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Among all renewable energy sources (e.g., solar energy, wind, and biomass), biomass is the only organic carbon resource which has great potential to partly replace nonrenewable fossil resources to produce high value-added chemicals and biofuels. Singleatom catalysts (SACs) have shown compelling prospects and arguably become one of the most active research fields in biomass chemical catalysis due to their fascinating strengths in maximum atomic utilization, highly efficient catalytic reactivity, high selectivity, and good stability. Numerous achievements about the SACs have recently been amassed, including advanced synthesis methods, characterization techniques, and theoretical calculation, allowing us to forecast their working mechanisms and the catalytic roles of metals and coordination sites in the catalytic process. Based on the relevant literatures on SACs over the past few years, this review summarizes the preparation methods of SACs and their catalysis applications for biomass conversions with a special focus on the structure−activity relationship and catalytic reaction mechanism as well as prospects for the future developments of SACs. This review provides fundamental information for the development of the SACs in biomass valorization, clearly stimulating the development in this emerging research field.

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Section: Furfural Conversionmentioning

confidence: 99%

Section: Application Of Sacs In Biomass Chemical Conversionmentioning

confidence: 99%

Single-Atom Metal Catalysts for Catalytic Chemical Conversion of Biomass to Chemicals and Fuels

Chen,

Xiao,

Guo

et al. 2024

ACS Catal.

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“…More theoretical studies were conducted by Lai and others to elucidate mechanism for furfural hydrogenation by isopropanol over a Ni single atom supported on N-doped graphene catalyst. [127] They showed that isopropanol was activated by both Lewis acid NiN 4 single atom and the defected pyridinic sites of N-doped carbon. Interestingly, the authors proved that all these sites participate actively for transfer hydrogenation to carbonyl carbon of furfural.…”

Section: Mechanismmentioning

confidence: 99%

Recent Progress and Opportunity of Metal Single‐Atom Catalysts for Biomass Conversion Reactions

Modak

2023

Chemistry An Asian Journal

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The conversion of lignocellulosic biomass into platform chemicals and fuels by metal single atoms is a new domain in solid catalysis research. Unlike the conventional catalysis route, single‐atom catalysts (SAC) proliferate maximum utilization efficiency, high catalytic activity, and good selectivity to the desired product with an ultralow loading of the active sites. More strikingly, SAC shows a unique cost‐effective pathway for the conversion of complex sugar molecules to value‐added chemicals in high yield and selectivity, which may be hindered by conventional metal nanoparticles. Primarily, SACs having adjustable active sites could be easily modified using sophisticated synthetic techniques based on their intended reactions. This review covers current research on the use of SACs with a strong emphasis on the fundamentals of catalyst design, and their distinctive activities in each type of reaction (hydrogenation, hydrogenolysis, hydrodeoxygenation, oxidation, and dehydrogenation). Furthermore, the fundamental insights into the superior actions of SACs within the opportunity and prospects for the industrial‐scale synthesis of value‐added products from the lignocelluloses are covered.

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Theoretical Understandings on Mechanisms of Hydrogenation Activities Using Graphene‐Based Single‐Atom Catalysts

Lv,

Chen

2024

ChemCatChem

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Single‐atom catalysts (SACs) have emerged as a promising class of catalysts in various fields, owing to their well‐defined active centers, tunable coordination environments, and high reaction selectivity. Among the diverse supports, graphene‐based SACs have garnered significant attention due to their exceptional properties in hydrogenation reactions. This review elucidates recent advancements in theoretical investigations of the electronic and geometric structures of metal SACs, with a focus on modulation strategies such as coordination number adjustment, heteroatom doping, defect site engineering, and frustrated Lewis pair construction. This review emphasizes atomic‐level insights into the hydrogenation reaction mechanism in thermocatalysis, including the activation of the H‐source molecules, hydrogen diffusion, and elementary reaction steps. Strategies for modulating the catalytic activity of SACs are summarized. Lastly, this review offers perspectives on the design of effective graphene‐based SACs from theoretical standpoint, paving the way for future research in this exciting field.

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Mechanistic insights into the catalytic transfer hydrogenation of furfural to furfuryl alcohol over a N-doped carbon-supported Ni single atom catalyst from first principles

Abstract: The carbon-supported Ni-single atom catalysts provide a promising strategy for the selective hydrogenation of furfural to furfuryl alcohol, but the detailed mechanism is still unclear. To gain insights into the...

Cited by 7 publications

References 69 publications

Single-Atom Metal Catalysts for Catalytic Chemical Conversion of Biomass to Chemicals and Fuels

Single-Atom Metal Catalysts for Catalytic Chemical Conversion of Biomass to Chemicals and Fuels

Recent Progress and Opportunity of Metal Single‐Atom Catalysts for Biomass Conversion Reactions

Theoretical Understandings on Mechanisms of Hydrogenation Activities Using Graphene‐Based Single‐Atom Catalysts

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