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Title: Decomposition pathways of C2 oxygenates on Rh-modified tungsten carbide surfaces

Ethanol decomposition on tungsten monocarbide (WC) and Rh-modified WC was investigated using ultrahigh vacuum (UHV) surface science experiments and density functional theory (DFT) calculations. DFT calculations indicated that the binding energies of ethanol and its decomposition intermediates on WC(0001) were modified by Rh, with Rh/WC(0001) showing similar values to those on Rh(111). Through temperature-programmed desorption (TPD) experiments on polycrystalline WC and Rh-modified WC, it was shown that the selectivity for ethanol decomposition was different on these surfaces. On WC, the C-O bond of ethanol was preferentially broken to produce ethylene; on Rh-modified WC, the C-C bond was broken to produce carbon monoxide and methane. In addition, high-resolution electron energy loss spectroscopy (HREELS) was used to determine likely surface intermediates. On Rh-modified WC, ethanol first formed ethoxy through O-H scission, then reacted through an aldehyde intermediate to form the C1 products.
 [1] ;  [1] ;  [2]
  1. Univ. of Delaware, Newark, DE (United States)
  2. Columbia Univ., New York, NY (United States); Brookhaven National Lab., Upton, NY (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0039-6028; R&D Project: CO009; KC0302010
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 640; Journal Issue: C; Journal ID: ISSN 0039-6028
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
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY ethanol; acetaldehyde; tungsten carbide; Rh-modified tungsten carbide