The DOI matches its Crossref record; 33 of the 33 references it cites were found in a registry or an index.
DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111)
Abstract
Dispersion-corrected density functional theory calculations were performed to investigate the adsorption of furan, furfural, furfuryl alcohol, and 2-methylfuran as well as the reaction barriers for their interconversion. The most stable configuration for furan, furfural, furfuryl alcohol, and 2-methylfuran entails the furan ring lying flat on the surface, centered over a hollow site. We performed an elementary step analysis for the reaction of furfural to furan, furfuryl alcohol, and 2-methylfuran. Thermodynamics favors the production of furan and CO. The activation energy for furfural reduction to furfuryl alcohol is lower than that for its decarbonylation to furan. The formation of 2-methylfuran occurs via dehydration of furfuryl alcohol or a dehydrogenation pathway through a methoxy intermediate. Our findings are in agreement with recently reported experimental results.
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Cites
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Cited by
Furfural: a renewable and versatile platform molecule for the synthesis of chemicals and fuels
Mariscal, R., Maireles-Torres, P., Ojeda, M., Sádaba, I., & López Granados, M. (2016) · Energy & Environmental Science · doi:10.1039/c5ee02666k · Cited by 1,642
Catalytic fast pyrolysis of lignocellulosic biomass
Liu, C., Wang, H., Karim, A. M., Sun, J., & Wang, Y. (2014) · Chem. Soc. Rev. · doi:10.1039/c3cs60414d · Cited by 1,117
Furfural: A Promising Platform Compound for Sustainable Production of C4 and C5 Chemicals
Li, X., Jia, P., & Wang, T. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b01838 · Cited by 834
Efficient valorization of biomass to biofuels with bifunctional solid catalytic materials
Li, H., Fang, Z., Smith, R. L., & Yang, S. (2016) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2016.04.004 · Cited by 284
Lenk, T., Rabet, S., Sprick, M., Raabe, G., & Schröder, U. (2023) · ChemPhysChem · doi:10.1002/cphc.202200614 · Cited by 26
Metadata
- Authors
- Vorotnikov, V., Mpourmpakis, G., & Vlachos, D. G.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-10-30
- Volume
- 2
- Issue
- 12
- Pages
- 2496-2504
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W1964509588
- Cited by
- 277
- References
- 33
- FWCI
- 5.75
- Type
- journal article
- Language
- en
- Open access
- closed
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