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Title: A Comparative Study of Hydrodeoxygenation of Furfural Over Fe/Pt(111) and Fe/Mo 2C Surfaces

It is desirable to convert biomass-derived furfural to 2-methylfuran through the hydrodeoxygenation (HDO) reaction using an inexpensive catalyst with high stability. In this work, Mo 2C was used as an alternative substrate to replace precious Pt to support monolayer Fe for the HDO reaction of furfural. The HDO activity and stability of Fe/Pt(111) and Fe/Mo 2C/Mo(110) surfaces were compared. Density functional theory calculations and vibrational spectroscopy results indicated that both surfaces bonded to furfural with similar adsorption geometries and should be active toward the furfural HDO reaction. Temperature programmed desorption experiments confirmed a similar HDO activity between the two surfaces, with Fe/Mo 2C/Mo(110) being more thermally stable than Fe/Pt(111). As a result, the combined theoretical and experimental results demonstrated that Fe/Mo 2C should be a promising non-precious metal catalyst for the HDO reaction of furfural to produce 2-methylfuran.
Authors:
 [1] ;  [2] ; ORCiD logo [3]
  1. Columbia Univ., New York, NY (United States)
  2. Jiangsu Univ., Zhenjiang (People's Republic of China)
  3. Columbia Univ., New York, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Report Number(s):
BNL-205764-2018-JAAM
Journal ID: ISSN 1022-5528
Grant/Contract Number:
SC0012704
Type:
Accepted Manuscript
Journal Name:
Topics in Catalysis
Additional Journal Information:
Journal Volume: 61; Journal Issue: 5-6; Journal ID: ISSN 1022-5528
Publisher:
Springer
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; Hydrodeoxygenation; Furfural; Molybdenum carbide; Iron-modified carbide
OSTI Identifier:
1454816

Wan, Weiming, Jiang, Zhifeng, and Chen, Jingguang G. A Comparative Study of Hydrodeoxygenation of Furfural Over Fe/Pt(111) and Fe/Mo2C Surfaces. United States: N. p., Web. doi:10.1007/s11244-018-0901-x.
Wan, Weiming, Jiang, Zhifeng, & Chen, Jingguang G. A Comparative Study of Hydrodeoxygenation of Furfural Over Fe/Pt(111) and Fe/Mo2C Surfaces. United States. doi:10.1007/s11244-018-0901-x.
Wan, Weiming, Jiang, Zhifeng, and Chen, Jingguang G. 2018. "A Comparative Study of Hydrodeoxygenation of Furfural Over Fe/Pt(111) and Fe/Mo2C Surfaces". United States. doi:10.1007/s11244-018-0901-x. https://www.osti.gov/servlets/purl/1454816.
@article{osti_1454816,
title = {A Comparative Study of Hydrodeoxygenation of Furfural Over Fe/Pt(111) and Fe/Mo2C Surfaces},
author = {Wan, Weiming and Jiang, Zhifeng and Chen, Jingguang G.},
abstractNote = {It is desirable to convert biomass-derived furfural to 2-methylfuran through the hydrodeoxygenation (HDO) reaction using an inexpensive catalyst with high stability. In this work, Mo2C was used as an alternative substrate to replace precious Pt to support monolayer Fe for the HDO reaction of furfural. The HDO activity and stability of Fe/Pt(111) and Fe/Mo2C/Mo(110) surfaces were compared. Density functional theory calculations and vibrational spectroscopy results indicated that both surfaces bonded to furfural with similar adsorption geometries and should be active toward the furfural HDO reaction. Temperature programmed desorption experiments confirmed a similar HDO activity between the two surfaces, with Fe/Mo2C/Mo(110) being more thermally stable than Fe/Pt(111). As a result, the combined theoretical and experimental results demonstrated that Fe/Mo2C should be a promising non-precious metal catalyst for the HDO reaction of furfural to produce 2-methylfuran.},
doi = {10.1007/s11244-018-0901-x},
journal = {Topics in Catalysis},
number = 5-6,
volume = 61,
place = {United States},
year = {2018},
month = {1}
}

Works referenced in this record:

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996