Molybdenum Carbide as a Highly Selective Deoxygenation Catalyst for Converting Furfural to 2‐Methylfuran

Abstract

Selectively cleaving the C=O bond outside the furan ring of furfural is crucial for converting this important biomass-derived molecule to value-added fuels such as 2-methylfuran. In this work, a combination of density functional theory (DFT) calculations, surface science studies, and reactor evaluation identified molybdenum carbide (Mo2 C) as a highly selective deoxygenation catalyst for converting furfural to 2-methylfuran. These results indicate the potential application of Mo2 C as an efficient catalyst for the selective deoxygenation of biomass-derived oxygenates including furanics and aromatics.

Structural Evolution of Molybdenum Carbides in Hot Aqueous Environments and Impact on Low-Temperature Hydroprocessing of Acetic Acid

“…However, the liquid products (so-called bio-oils) are not suitable for direct application as fuels in internal combustion engines due to their high content of oxygen (35)(36)(37)(38)(39)(40) wt.%, dry basis) and water (15)(16)(17)(18)(19)(20)(21)(22)(23)(24)(25)(26)(27)(28)(29)(30) wt.%) [1]. For instance, various oxygenated hydrocarbon species present in raw bio-oils make these liquids unstable for long-term storage, corrosive, low in heating value, and poorly miscible with conventional hydrocarbon fuels.…”

“…While there are recent studies focused on evaluating Mo carbides as catalysts for biomass upgrading [19][20][21][22], little has been done to investigate Mo2C in the context of bio-oil low-temperature hydroprocessing, particularly in terms of their hydrothermal stability. In this work, the main focus was placed on evaluating the hydrothermal stability of the carbide catalysts.…”

Metal Carbides for Biomass Valorization

“…Furfural, a C 5 H 4 O 2 molecule, is an important intermediate for the formation of important fine chemicals, such as 2-methylfuran, furfuryl alcohol and tetrahydrofurfuryl alcohol or the corresponding ethers, such as isopropryl furfuryl ether (1) and isopropryl tetrahydrofurfuryl ether (2), when isopropanol is used as the solvent (Figure 8). A 60% selectivity of 2-methylfuran results from the furfural HDO at 150 • C in a flow reactor [56]. 2-methylfuran, which has a high research octane number (RON~131) and a high energy density, together with low water solubility, is considered a promising biofuel [57,58].…”

“…2-methylfuran, which has a high research octane number (RON ~131) and a high energy density, together with low water solubility, is considered a promising biofuel [57,58]. Through a combined approach of density function theory (DFT) and ultra-high vacuum (UHV) studies on model surfaces, Xiong and coauthors investigated on the HDO of furfural on Mo2C [56]. The DFT calculations showed a strong interaction between the C=O (aldehyde) bond of furfural and the Mo2C(001) surface.…”

“…HREELS of furfural (red), and 2-methylfuran (black) and furfuryl alcohol (blue) adsorbed onto Mo 2 C after annealing the surface to various temperatures. Adapted with permission from [56]. Copyright WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim, 2014.…”