Integrated experimental and DFT analysis on the efficient and green upgrading of agroforestry biomass derived furan chemicals over NiMoO4-CNTs-CF electrocatalyst with bi-catalytic sites

• Published in: Industrial crops and products Vol. 187; p. 115492
• Main Authors: Wu, Yi, Guo, ZhenLong, Sun, ChangXia, Yang, YouDi, Li, Qiang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2022
• Subjects: Biomass derived furan-aldehydes; DFT calculations, bimetallic catalysis; Electrooxidation; NiMoO4-CNTs-CF electrocatalyst; Electrooxidation; Biomass derived furan-aldehydes; NiMoO4-CNTs-CF electrocatalyst; DFT calculations, bimetallic catalysis
• ISSN: 0926-6690; 1872-633X
• DOI: 10.1016/j.indcrop.2022.115492

Agroforestry biomass derived Furfural (FUR) and 5-hydroxymethylfurfural (HMF) have attracted considerable attention which could be converted to high-value fuel additives and fine chemicals. However, it still remains a hot issue to exploit more efficient and greener means for the conversion of furan aldehyde under moderate conditions. Herein, electro-catalysis driven by electricity without hazardous oxidants have been proven to be a promising and powerful tool. Meanwhile, NiMoO4-CNTs-CF was demonstrated to be effective and durable electrocatalyst with bi-catalytic sites. At 96.98% and 93.78% yield of furoic acid (FA) and 2,5-furandicarboxylic acid (FDCA), the faradaic efficiency for FA and FDCA could reach 95.47% and 89.42%, respectively. Detailed studies revealed that the electrical conductivity, charge density and electron transfer on the electrode surface were remarkably improved. The FA yield maintained over 90% after five successive cycles, demonstrated that this electrocatalyst could exhibit highly durable stability during the conversion. Density functional theory (DFT) calculations revealed that the synergistic effect of Ni and Mo could improve the electrocatalytic oxidation activity and selectivity of NiMoO4-CNTs-CF electrocatalyst. It significantly made up for the insufficient and incomplete single metal catalytic mechanism in the previous works. This finding provided an innovative and feasible way to synthesize high-value furan-based chemicals derived from the renewable resources, which would significantly benefit food, pharmacy and chemical industry. [Display omitted] •This work proposed an environment-friendly electrooxidation of furan aldehydes.•Hierarchical flowerlike NiMoO4-CNTs-CF electrocatalyst was successfully fabricated.•NiMoO4-CNTs-CF showed high-efficiency for furan aldehydes with over 93% yield.•The electrode showed good durability (>90% yield) after five electrolysis cycles.•Density functional theory study revealed synergistic effect of Ni-Mo bi-catalytic sites.