Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes

Robert B. Sandberg, Martin H. Hansen, Jens K. Nørskov, Frank Abild-Pedersen, Michal Bajdich*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The boundary between a metal-oxide and its metal support (metal-oxide|support) provides an intriguing structural interface for heterogeneous catalysis. The hydrogenation of CO is a reaction step believed to be rate limiting in electrochemical CO2 reduction. Density functional theory (DFT) calculations were performed to study this reaction step for a class of catalytic material: metal supported TiO nanostripes. The most stable adsorption sites were identified for all metal supports which showed a striking difference in adsorbate geometry between the strong and weak binding metal supports. The modified CO hydrogenation scaling shows a significant strengthening over (111) and (211) transition metal surfaces. Such enhancement can be attributed to a combination of geometrical effects and metal-oxide|support electronic interactions. A correlation analysis was performed to identify the key features needed to accurately predict∗CO and∗CHO adsorption energies on the TiO nanostripes and to further validate our physical analysis of the results. This structural motif seems to be a promising avenue to explore scaling modification in other metal-oxide materials and reactions.

Original languageEnglish
JournalACS Catalysis
Volume8
Issue number11
Pages (from-to)10555-10563
Number of pages9
ISSN2155-5435
DOIs
Publication statusPublished - 2018
Externally publishedYes

Keywords

  • Nanostripe
  • Ultrathin overlayers
  • CO2 reduction
  • CO hydrogenation
  • Scaling relations
  • Metal-oxides
  • Computational catalysis
  • DFT

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