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 journalArticle

3 Citations (Scopus)

Abstract

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
Volume21
Issue number3
Early online date21 Dec 2018
DOIs
Publication statusPublished - 21 Jan 2019

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Furaldehyde
Discrete Fourier transforms
hydrogenation
Hydrogenation
ruthenium
Ruthenium
Oxygen vacancies
furfuryl alcohol
methylidyne
Metals
furans
alkoxides
oxygen
metals
carbon monoxide
cleavage
Carbon Monoxide
density functional theory
Density functional theory
Byproducts

Cite this

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abstract = "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.",
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A DFT study of direct furfural conversion to 2-methylfuran on the Ru/Co 3 O 4 surface. / Dong, He; Zheng, Ying; Hu, P.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 3, 21.01.2019, p. 1597-1605.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Zheng, Ying

AU - Hu, P.

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N2 - 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.

AB - 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.

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