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

Research output: Contribution to journalArticlepeer-review

66 Scopus citations

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
Pages (from-to)3447-3453
Number of pages7
JournalACS Catalysis
Volume8
Issue number4
DOIs
StatePublished - 6 Apr 2018

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