Theoretical Study of the Mechanism of Furfural Conversion on the NiCuCu(111) Surface.

ABSTRACT: The full potential energy surface for the hydrodeoxygenation of furfural to furan and other ring-opening products has been systematically investigated using periodic density functional theory including dispersion corrections (PBE-D3) on the bimetallic NiCuCu(111) surface. For furan formation, the most favorable first step is the dehydrogenation of furfural into furoyl (F-CHO + H = F-CO + 2H), the successive step is decarbonylation of furoyl into furanyl (F-CO + H = F + CO + 2H), and the third step of furan formation from the hydrogenation of furanyl (F + CO + 2H = FA + CO + H) is the rate-determining step. In addition, on the basis of the most stably adsorbed furan and H, the ring opening of furan was found to be more favorable for producing many chemicals such as propane, butanal, butanol

SUBMITTER: Shi Y 

PROVIDER: S-EPMC6812123 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature