DFT study of furfural conversion on a Re/Pt bimetallic surface: synergetic effect on the promotion of hydrodeoxygenation
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DFT calculations reveal that the oxygen-containing species prohibit the hydrodeoxygenation of furfural on a Re/Pt bimetallic system.Keywords:
Hydrodeoxygenation
Bimetallic strip
Promotion (chess)
This work investigates the vapor phase hydrodeoxygenation (HDO) of furfural (FFR) to 2-methyl furan (2-MeF) over a series of TiO 2 -supported mono and bimetallic Cu-Ni catalysts with a fixed Cu content (10 wt.%) and varying Ni content (0-20 wt.%). The catalysts were synthesized by wet impregnation method, and characterized by XRD, H 2 -TPR, SEM, N 2 -physisorption, Raman spectroscopy, and NH 3 -TPD. Detailed studies were carried out to evaluate the effect of various process parameters such as Ni content, temperature, and contact time on the selectivity of 2-MeF. Ni content of the bimetallic catalysts and temperature played a significant role in product distribution than the contact time. The bimetallic catalyst with the composition 10%Cu-10%Ni was observed to be the optimum, providing a FFR conversion of 100%, and a 2-MeF selectivity of 84.5% at 200 °C, H 2 /FFR = 15, and WHSV = 0.87 g FFR h -1 g catalayst -1 after 6 h time-on-stream (TOS). During TOS study, the catalyst exhibited a stable 100% FFR conversion and ~85% selectivity towards 2-MeF over a period of 12 h. Even after a period of 15 h, conversion and selectivity values remained greater than 90% and 70%, respectively.
Hydrodeoxygenation
Bimetallic strip
Furan
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Bimetallic strip
Dispersity
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The key to achieve commercial production of fuels and chemicals from renewable sources is to find high-capability catalysts for selective conversion of biomass-based feed into desirable product(s). In this regard, having been screened, the molybdenum cobalt bimetal catalyst was found to be the best candidate for extremely elevated conversion of furfural in a highly selective manner to 2-methylfural (2-MF). To approach the ideal catalytic activity, the Co-Mo needed to be fine-tuned . Although operating conditions should be optimized, the chemical composition and crystal structure of the catalyst were the two main determinant parameters for achieving the optimal catalyst. In this research, both the main problems of optimization of operating conditions and catalyst composition were emphasized. Operational pressure in all catalytic reactions was considered to be the ambient pressure (1 bar) being closer to commercialization of this process. Operating temperature and weight hourly space velocity (WHSV) were two main operational parameters for optimization. Since according to the principle of Sabatier, the best catalyst has "just right" interactions with either the reactants or products, the bimetal catalyst Co-Mo with two different combinations was investigated for relatively high (Co-Mo (1)) and relatively low acidic sites (Co-Mo (2)). By adjusting the operational parameters, the best temperature was 300 °C, which achieved ideal conversion and selectability of nearly 100% in the lowest WHSV values. Under these conditions, the less acidic (relatively basic) catalyst, i.e., Co-Mo (2) was best for catalytic hydrodeoxygenation (HDO) of the furfural to 2-MF.
Hydrodeoxygenation
Furan
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DFT calculations reveal that the oxygen-containing species prohibit the hydrodeoxygenation of furfural on a Re/Pt bimetallic system.
Hydrodeoxygenation
Bimetallic strip
Promotion (chess)
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Hydrodeoxygenation
Methyl isobutyl ketone
Furan
Aldol condensation
Hydroxymethyl
Alkane
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OBE is a convenient and effective descriptor to search for Ni-based bimetallic catalysts. Ni–M (M = Fe, Co, Mo, Ru) bimetallic catalysts were identified as highly active samples for furfural (FAL) HDO to 2-methylfuran (2-MF).
Bimetallic strip
Hydrodeoxygenation
Synergistic catalysis
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A green and efficient catalytic system for the one-pot production of 1-octyl acetate from biomass-derived furfural-acetone under mild conditions was developed by selective hydrodeoxygenation over Pd/C and Sc(OTf)3 as a cocatalytic system.
Hydrodeoxygenation
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Hydrodeoxygenation (HDO) is considered as one of the promising methods for upgrading bio-oil from pyrolysis by removal of the oxygencontaining groups. The bio-oil product from pyrolysis of lignocellulosic biomass is a complex mixture of aromatic compounds such as furfural, furanone, phenol and their derivatives. Among these components, furfural is one of the major compositions. In this study, the model compound of furfural underwent HDO in fixed-bed reactor over monometallic catalysts Pt, Ru prepared by incipient-wetness impregnation method. The catalysts were supported on γ-Al2O3. The effect of catalyst activity and stability on FMK at different reaction temperatures and metal loading were investigated. The 1 wt% Pt/γ-Al2O3 catalyst (calcinated at 500 °C) showed the high activity with 87.04% in furfural conversion at 350 °C. The produced gas and liquid was analyzed by gas chromatography (GC) with TCD/FID detector and GC-MS, respectively, to determine the product compositions.
Hydrodeoxygenation
Incipient wetness impregnation
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