A DFT study of direct furfural conversion to 2-methylfuran on the Ru/Co 3 O 4 surface

He Dong, Ying Zheng, P. Hu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


Furfural conversion via hydrodeoxygenation pathways on the Ru/Co 3 O 4 surface is thoroughly investigated using density functional theory calculations. All feasible steps are identified. It is found that an oxygen vacancy is necessary to be generated in the form of water for the subsequent hydrodeoxygenation of furfural. The furfural adsorbs at oxygen vacancy sites in an η 2 (C-O) pattern. The hydrodeoxygenation product, 2-methylfuran, is yielded via the hydrogenation of furfural into furyl-CH 2 O alkoxide intermediate, followed by C-O cleavage, and finally the hydrogenation of the unsaturated furyl-CH 2 species. This reaction pathway is both kinetically and thermodynamically facile. The by-product furfuryl alcohol could be attributed to the outstanding hydrogenation ability of the ruthenium metal. Comparing to the group X metals and ruthenium, the decarbonylation pathway to produce furan and carbon monoxide is inhibited by the adsorption geometry.

Original languageEnglish
Pages (from-to)1597-1605
Number of pages9
JournalPhysical Chemistry Chemical Physics
Issue number3
Early online date21 Dec 2018
Publication statusPublished - 21 Jan 2019

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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