Activity and selectivity trends in synthesis gas conversion to higher alcohols

Andrew J. Medford, Adam C. Lausche, Frank Abild-Pedersen, Burcin Temel, Niels C. Schjødt, Jens K. Nørskov, Felix Studt*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Production of higher alcohols directly from synthesis gas is an attractive chemical process due to the high value of alcohols as fuel blends and the numerous possibilities for production of synthesis gas. Despite years of research the industrial viability of such a process is severely limited due to lack of suitable catalysts. In this work we contribute to an understanding why it has been difficult to find transition-metal higher alcohol catalysts, and point to possible strategies for discovering new active and selective catalysts. Our analysis is based on extensive density functional theory calculations to determine the energetics of ethanol formation on a series of metal (211) surfaces. The energetic information is used to construct a mean-field micro-kinetic model for the formation of ethanol via CHx-CO coupling. The kinetic model is used along with a descriptor-based analysis to gain insight into the fundamental factors determining activity and selectivity on transition-metal surfaces.

Original languageEnglish
JournalTopics in Catalysis
Volume57
Issue number1-4
Pages (from-to)135-142
Number of pages8
ISSN1022-5528
DOIs
Publication statusPublished - 2014
Externally publishedYes

Keywords

  • Density functional theory
  • Higher alcohols
  • Micro-kinetic modeling
  • Synthesis gas conversion

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