Prospects for using Mo- and W-containing catalysts in hydroisomerization. a patent review. Part 1: Catalysts based on molybdenum and tungsten phosphides

Urzhuntsev, G. A.; Toktarev, Alexander V.; Ечевский, Г. В.; Делий, И. В.; Власова, Е. Н.; Bukhtiyarova, G. A.

doi:10.1134/s2070050416010141

Cited by 7 publications

(2 citation statements)

References 27 publications

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“…All the calculations agree with the previous experimental reported of the compound c (Cp* 3 (μ‐H)W 3 B 8 H 8 ) and allowed to describe the molecular and electronic structures of this family of Metalloborane. All our results suggest that these compounds will display similar properties like compound c and possible catalytic activity because Mo and W derivatives have been informed active as catalyst in hydroisomerization, [19,20] H 2 evolution, CO 2 reduction and N 2 fixation, [21] among others [22] …”

Section: Introductionmentioning

confidence: 66%

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

2022

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A family of Metalloborane of general formula Cp* 3 (μ-H)M 3 B 8 H 8 changing the metals M by Cr, Mo, and W, were theoretically studied via Density Functional Theory (DFT) incorporating the relativistic scalar (Scal) and spin-orbit (SO) corrections. All the calculations agree with the experimental reports of the compound Cp* 3 (μ-H)W 3 B 8 H 8 and allowed us to describe the molecular and electronic structures of this family of Metalloborane. The electronic properties were modeled using reactivity indexes, Nucleus Independent Chemical Shift (NICS) indexes, Natural Bond Orbital (NBO), and other methods showing that the metallic core is aromatic. The spectroscopic properties were also studied via Time-Dependent Density Functional Theory (TD-DFT) showing a variation in the UV-Vis spectra as the metallic atoms were changed. The most intense transitions are centered mainly over the metalloboranes cage with a decrease of the wavelengths as the metallic core gets bigger due to the increase of the HOMO-LUMO gap. The Cp*-Metalloborane core and the H-Metalloborane core interactions were studied via the Morokuma-Ziegler decomposition scheme, showing that the electrostatic interaction plays the most important role in the stabilization energy of the Cp*-Metalloborane core. All our results suggest that the compound a (Cp* 3 (μ-H)Cr 3 B 8 H 8 ) and b (Cp* 3 (μ-H)Mo 3 B 8 H 8 ) will display similar properties to compound c (Cp* 3 (μ-H)W 3 B 8 H 8 ) and all of them are expected to have interesting properties.

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Section: Introductionmentioning

confidence: 66%

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

2022

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“…In the case of dehydrogenation, hydrogenation and hydrogenolysis, which involve a transformation of hydrocarbons' C-H bonds, activities of these metal carbides are similar or better than the activities of Pt-group metals [19,[23][24][25]. For example, W-carbides can substitute Pt in hydro-isomerization reactions [26][27][28], if the correct pretreatment has been applied. Carbides were reported to be highly selective in the HDO of vegetable oils, where the C-O bonds scission and maintaining the C-C bonds intact are the prerequisites [29].…”

Section: Introductionmentioning

confidence: 99%

Metal Carbides for Biomass Valorization

Chan‐Thaw

Villa

2018

Applied Sciences

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Transition metal carbides have been utilized as an alternative catalyst to expensive noble metals for the conversion of biomass. Tungsten and molybdenum carbides have been shown to be effective catalysts for hydrogenation, hydrodeoxygenation and isomerization reactions. The satisfactory activities of these metal carbides and their low costs, compared with noble metals, make them appealing alternatives and worthy of further investigation. In this review, we succinctly describe common synthesis techniques, including temperature-programmed reaction and carbothermal hydrogen reduction, utilized to prepare metal carbides used for biomass transformation. Attention will be focused, successively, on the application of transition metal carbide catalysts in the transformation of first-generation (oils) and second-generation (lignocellulose) biomass to biofuels and fine chemicals.

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Recent advances in one-stage conversion of lipid-based biomass-derived oils into fuel components – aromatics and isomerized alkanes

Кукушкин

Yakovlev

Chen

2020

Fuel

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Prospects for using Mo- and W-containing catalysts in hydroisomerization. a patent review. Part 1: Catalysts based on molybdenum and tungsten phosphides

Cited by 7 publications

References 27 publications

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

Metal Carbides for Biomass Valorization

Recent advances in one-stage conversion of lipid-based biomass-derived oils into fuel components – aromatics and isomerized alkanes

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Prospects for using Mo- and W-containing catalysts in hydroisomerization. a patent review. Part 1: Catalysts based on molybdenum and tungsten phosphides

Cited by 7 publications

References 27 publications

Structure and Electronic Properties of Metalloboranes with General Formula Cp*3(μ‐H)M3B8H8 (M=Cr, Mo and W): The Effect of the Size of the Metal

Structure and Electronic Properties of Metalloboranes with General Formula Cp*3(μ‐H)M3B8H8 (M=Cr, Mo and W): The Effect of the Size of the Metal

Metal Carbides for Biomass Valorization

Recent advances in one-stage conversion of lipid-based biomass-derived oils into fuel components – aromatics and isomerized alkanes

Contact Info

Product

Resources

About

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal