Title: Ring-Opening Reaction of Furfural and Tetrahydrofurfuryl Alcohol on Hydrogen-Predosed Iridium(1 1 1) and Cobalt/Iridium(1 1 1) Surfaces

Abstract

The ring-opening of furfural is crucial for its conversion into value-added chemicals such as 1,5-pentanediol (1,5-PeD), an important polymer precursor. Ir-based catalysts have shown activity in ring-opening reactions, and the use of an oxophilic metal additive is reported to be beneficial. To better understand the effect of an oxophilic metal on Ir for the opening of the furan ring, a combination of DFT calculations and experimental surface science studies were performed to investigate the ring-opening of furfural and tetrahydrofurfuryl alcohol. The experimental results suggest that Co/Ir(1 1 1) has a higher ring-opening activity for an unsaturated furan ring, however, the difference in activities between Ir and Co/Ir(1 1 1) is insignificant for a saturated furan ring. The DFT results reveal that Co/Ir(1 1 1) has a stronger interaction with an unsaturated furan ring than Ir(1 1 1); both surfaces show a weaker interaction with the saturated furan ring, which causes the lower ring-opening activity than that of furfural.

Authors:

Wan, Weiming ^[1]; Jenness, Glen R. ^[2]; Xiong, Ke ^[2]; Vlachos, Dionisios G. ^[2]; Chen, Jingguang G. ^[1]

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+ Show Author Affiliations

1. Columbia Univ., New York, NY (United States). Dept. of Chemical Engineering; Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI)
2. Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI)

Publication Date:

Thu Jan 26 00:00:00 EST 2017

Research Org.:

Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:

1388983

Alternate Identifier(s):

OSTI ID: 1401748

Grant/Contract Number:  

SC0001004; AC02-05CH11231

Resource Type:

Accepted Manuscript

Journal Name:

ChemCatChem

Additional Journal Information:

Journal Volume: 9; Journal Issue: 9; Related Information: CCEI partners with the University of Delaware (lead); Brookhaven National Laboratory; California Institute of Technology; Columbia University; University of Delaware; Lehigh University; University of Massachusetts, Amherst; Massachusetts Institute of Technology; University of Minnesota; Pacific Northwest National Laboratory; University of Pennsylvania; Princeton University; Rutgers University; Journal ID: ISSN 1867-3880

Publisher:

ChemPubSoc Europe

Country of Publication:

United States

Language:

English

Subject:

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Furfural; Tetrahydrofurfuryl alcohol; Ring-opening reaction; Ir(111); Co/Ir(111); catalysis (homogeneous); catalysis (heterogeneous); biofuels (including algae and biomass); bio-inspired; hydrogen and fuel cells; materials and chemistry by design; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing)