Reaction pathways of furfural, furfuryl alcohol and 2-methylfuran on Cu(111) and NiCu bimetallic surfaces

Xiong, Ke; Wan, Weiming; Chen, Jingguang G.

doi:10.1016/j.susc.2016.02.011

Reaction pathways of furfural, furfuryl alcohol and 2-methylfuran on Cu(111) and NiCu bimetallic surfaces

Journal Article · Mon Feb 22 23:00:00 EST 2016 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2016.02.011· OSTI ID:1338591

Xiong, Ke ^[1]; Wan, Weiming ^[2]; Chen, Jingguang G. ^[3]

Univ. of Delaware, Newark, DE (United States). Dept. of Chemical and Biomolecular Engineering
Columbia Univ., New York, NY (United States). Dept. of Chemical Engineering
Columbia Univ., New York, NY (United States). Dept. of Chemical Engineering; Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Chemistry

Hydrodeoxygenation (HDO) is an important reaction for converting biomass-derived furfural to value-added 2-methylfuran, which is a promising fuel additive. In this work, the HDO of furfural to produce 2-methylfuran occurred on the NiCu bimetallic surfaces prepared on either Ni(111) or Cu(111). The reaction pathways of furfural were investigated on Cu(111) and Ni/Cu(111) surfaces using density functional theory (DFT) calculations, temperature programmed desorption (TPD) and high resolution electron energy loss spectroscopy (HREELS) experiments. These studies provided mechanistic insights into the effects of bimetallic formation on enhancing the HDO activity. Specifically, furfural weakly adsorbed on Cu(111), while it strongly adsorbed on Ni/Cu(111) through an η²(C,O) configuration which led to the HDO of furfural on Ni/Cu(111). Lastly, the ability to dissociate H₂ on Ni/Cu(111) is also an important factor for enhancing the HDO activity over Cu(111).

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012704; AC02-98CH10886

OSTI ID:: 1338591

Alternate ID(s):: OSTI ID: 1359910

Report Number(s):: BNL--112731-2016-JA

Journal Information:: Surface Science, Journal Name: Surface Science Journal Issue: C Vol. 652; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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2-Methylfuran
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Biomass
Furfural
Hydrodeoxygenation
NiCu bimetallic

Reaction pathways of furfural, furfuryl alcohol and 2-methylfuran on Cu(111) and NiCu bimetallic surfaces

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