skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: A Comparative Study of Hydrodeoxygenation of Furfural Over Fe/Pt(111) and Fe/Mo2C Surfaces

Journal Article · · Topics in Catalysis
 [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)
+ Show Author Affiliations

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 (DFT) 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 (TPD) experiments confirmed a similar HDO activity between the two surfaces, with Fe/Mo2C/Mo(110) being more thermally stable than Fe/Pt(111). 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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI); Brookhaven National Lab. (BNL), Upton, NY (United States); Columbia Univ., New York, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0012704; AC02-05CH11231; SC0001004
OSTI ID:
1454816
Alternate ID(s):
OSTI ID: 1659740
Report Number(s):
BNL-205764-2018-JAAM
Journal Information:
Topics in Catalysis, Vol. 61, Issue 5-6; ISSN 1022-5528
Publisher:
SpringerCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 11 works
Citation information provided by
Web of Science

References (22)

Effect of the damping function in dispersion corrected density functional theory journal March 2011
Furfural-A Promising Platform for Lignocellulosic Biofuels journal December 2011
Reaction Pathways of Biomass-Derived Oxygenates over Metals and Carbides: From Model Surfaces to Supported Catalysts journal March 2015
Correlating hydrogenation activity with binding energies of hydrogen and cyclohexene on M/Pt(111) (M = Fe, Co, Ni, Cu) bimetallic surfaces journal July 2008
Hydrodeoxygenation of guaiacol on noble metal catalysts journal October 2009
Experimental and theoretical studies of ammonia decomposition activity on Fe-Pt, Co-Pt, and Cu-Pt bimetallic surfaces journal May 2011
Monolayer bimetallic surfaces: Experimental and theoretical studies of trends in electronic and chemical properties journal May 2008
Theoretical and experimental studies of the adsorption geometry and reaction pathways of furfural over FeNi bimetallic model surfaces and supported catalysts journal August 2014
Understanding the Role of M/Pt(111) (M = Fe, Co, Ni, Cu) Bimetallic Surfaces for Selective Hydrodeoxygenation of Furfural journal August 2017
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Highly Selective Catalytic Conversion of Phenolic Bio-Oil to Alkanes journal May 2009
Vibrational properties of levulinic acid and furan derivatives: Raman spectroscopy and theoretical calculations journal May 2011
Reaction of Ethylene with Clean and Carbide-Modified Mo(110):  Converting Surface Reactivities of Molybdenum to Pt-Group Metals journal January 1996
Molybdenum Carbide as a Highly Selective Deoxygenation Catalyst for Converting Furfural to 2-Methylfuran journal April 2014
Mechanisms for High Selectivity in the Hydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals journal May 2016
Trends in the chemical properties of early transition metal carbide surfaces: A density functional study journal July 2005
Monolayer palladium supported on molybdenum and tungsten carbide substrates as low-cost hydrogen evolution reaction (HER) electrocatalysts journal May 2013
Reactions of water and C1 molecules on carbide and metal-modified carbide surfaces journal January 2017
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Pt-modified molybdenum carbide for the hydrogen evolution reaction: From model surfaces to powder electrocatalysts journal December 2014
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces journal May 2009

Cited By (1)

Vibrational Spectroscopic Characterization of Glycerol Reaction Pathways over Metal‐Modified Molybdenum Carbide Surfaces journal October 2019

Figures / Tables (8)

Table 1(p. 14)table Table 1
Table 2(p. 15)table Table 2
Table 3(p. 16)table Table 3
Scheme 1(p. 17)figure Scheme 1
Figure 1(p. 18)figure Figure 1
Figure 2(p. 19)figure Figure 2
Figure 3(p. 20)figure Figure 3
Figure 4(p. 21)figure Figure 4

Similar Records

Understanding the Role of M/Pt(111) (M = Fe, Co, Ni, Cu) Bimetallic Surfaces for Selective Hydrodeoxygenation of Furfural
Journal Article · Mon Jul 24 00:00:00 EDT 2017 · ACS Catalysis · OSTI ID:1454816
+2 more
Cobalt-modified molybdenum carbide as a selective catalyst for hydrodeoxygenation of furfural
Journal Article · Tue Apr 03 00:00:00 EDT 2018 · Applied Catalysis B: Environmental · OSTI ID:1454816
+1 more
Reaction pathways of furfural, furfuryl alcohol and 2-methylfuran on Cu(111) and NiCu bimetallic surfaces
Journal Article · Tue Feb 23 00:00:00 EST 2016 · Surface Science · OSTI ID:1454816

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
Hydrodeoxygenation
Furfural
Molybdenum carbide
Iron-modified carbide