Ethylene versus ethane: A DFT-based selectivity descriptor for efficient catalyst screening
Journal of Catalysis, ISSN: 0021-9517, Vol: 362, Page: 18-24
2018
- 58Citations
- 72Captures
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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.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0021951718301209; http://dx.doi.org/10.1016/j.jcat.2018.03.019; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85044993370&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0021951718301209; https://api.elsevier.com/content/article/PII:S0021951718301209?httpAccept=text/xml; https://api.elsevier.com/content/article/PII:S0021951718301209?httpAccept=text/plain; https://dul.usage.elsevier.com/doi/; https://dx.doi.org/10.1016/j.jcat.2018.03.019
Elsevier BV
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