Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces

Adam C. Lausche, Hanne Falsig, Anker Degn Jensen, Felix Studt

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

This paper reports the use of a combination of density functional theory and microkinetic modelling to establish trends in the hydrodeoxygenation rates and selectivites of transition metal surfaces. Biomass and biomass-derived chemicals often contain large fractions of oxygenates. Removal of the oxygen through hydrotreating represents one strategy for producing commodity chemicals from these renewable materials. Using the model developed in this paper, we predict ethylene glycol hydrodeoxygenation selectivities for transition metals that are consistent with those reported in the literature. Furthermore, the insights discussed in this paper present a framework for designing catalytic materials for facilitating these conversions efficiently.
Original languageEnglish
JournalCATALYSIS LETTERS
Volume144
Issue number11
Pages (from-to)1968-1972
ISSN1011-372X
DOIs
Publication statusPublished - 2014

Keywords

  • HASH(0x4720f40)
  • Ethylene glycol
  • Heterogeneous catalysis
  • Scaling relations
  • Density functional calculations
  • Transition metals

Cite this

Lausche, Adam C. ; Falsig, Hanne ; Jensen, Anker Degn ; Studt, Felix. / Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces. In: CATALYSIS LETTERS. 2014 ; Vol. 144, No. 11. pp. 1968-1972.
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Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces. / Lausche, Adam C.; Falsig, Hanne; Jensen, Anker Degn; Studt, Felix.

In: CATALYSIS LETTERS, Vol. 144, No. 11, 2014, p. 1968-1972.

Research output: Contribution to journalJournal articleResearchpeer-review

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N2 - This paper reports the use of a combination of density functional theory and microkinetic modelling to establish trends in the hydrodeoxygenation rates and selectivites of transition metal surfaces. Biomass and biomass-derived chemicals often contain large fractions of oxygenates. Removal of the oxygen through hydrotreating represents one strategy for producing commodity chemicals from these renewable materials. Using the model developed in this paper, we predict ethylene glycol hydrodeoxygenation selectivities for transition metals that are consistent with those reported in the literature. Furthermore, the insights discussed in this paper present a framework for designing catalytic materials for facilitating these conversions efficiently.

AB - This paper reports the use of a combination of density functional theory and microkinetic modelling to establish trends in the hydrodeoxygenation rates and selectivites of transition metal surfaces. Biomass and biomass-derived chemicals often contain large fractions of oxygenates. Removal of the oxygen through hydrotreating represents one strategy for producing commodity chemicals from these renewable materials. Using the model developed in this paper, we predict ethylene glycol hydrodeoxygenation selectivities for transition metals that are consistent with those reported in the literature. Furthermore, the insights discussed in this paper present a framework for designing catalytic materials for facilitating these conversions efficiently.

KW - HASH(0x4720f40)

KW - Ethylene glycol

KW - Heterogeneous catalysis

KW - Scaling relations

KW - Density functional calculations

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