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Ethylene versus ethane: A DFT-based selectivity descriptor for efficient catalyst screening

Journal of Catalysis, ISSN: 0021-9517, Vol: 362, Page: 18-24
2018
  • 58
    Citations
  • 0
    Usage
  • 72
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    58
    • Citation Indexes
      58
  • Captures
    72

Article Description

The production of ethylene without its hydrogenation to ethane is a challenge for several catalytic processes. Here, we present a catalyst screening scheme, where the Gibbs free energy difference between the ethylene hydrogenation barrier and ethylene desorption energy is defined as a descriptor for ethylene selectivity. Using plane-wave, dispersion-corrected DFT calculations, we evaluated the descriptor values over the (111) facets of Pt, Pd, and Cu as well as a series of Pt- and Pd-based bimetallic alloys. Our predicted descriptor values indicate that the addition of a Group IB metal (Cu, Ag, or Au) to Pt or Pd improves ethylene selectivity. Ag induces the most significant improvement at 50% while Au has the strongest effect at 75% atomic composition. Pd-based alloys exhibit superior ethylene selectivity over their Pt-based counterparts. Our descriptor model offers an efficient method for the initial screening of catalysts with improved ethylene selectivity.

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