Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces

Julia Schumann, Andrew J. Medford, Jong Suk Yoo, Zhi Jian Zhao, Pallavi Bothra, Ang Cao, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C2+ oxygenates. The volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.

Original languageEnglish
JournalACS Catalysis
Volume8
Issue number4
Pages (from-to)3447-3453
ISSN2155-5435
DOIs
Publication statusPublished - 2018
Externally publishedYes

Keywords

  • Density functional theory
  • Higher alcohol synthesis
  • Syngas conversion
  • Heterogeneous catalysis
  • Microkinetic modeling
  • Probability
  • Catalyst design

Cite this

Schumann, J., Medford, A. J., Yoo, J. S., Zhao, Z. J., Bothra, P., Cao, A., Studt, F., Abild-Pedersen, F., & Nørskov, J. K. (2018). Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces. ACS Catalysis, 8(4), 3447-3453. https://doi.org/10.1021/acscatal.8b00201