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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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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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