Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode

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Abstract

The possibility of using the active site, the [FeFe]H cluster, of the bacterial di-iron hydrogenases as a catalyst for hydrogen production from water by electro- or photocatalysis is of current scientific and technological interest. We present here a theoretical study of hydrogen production by a modified [FeFe]H cluster stably linked to a pyrite electrode immersed in acidified water. We employed state-of-the-art electronic-structure and first-principles molecular-dynamics methods. We found that a stable sulfur link of the cluster to the surface analogous to that linking the cluster to its enzyme environment cannot be made. However, we have discovered a modification of the cluster which does form a stable, tridentate link to the surface. The pyrite electrode readily produces hydrogen from acidified water when functionalized with the modified cluster, which remains stable throughout the hydrogen production cycle.

Original languageEnglish (US)
Pages (from-to)8593-8601
Number of pages9
JournalJournal of the American Chemical Society
Volume132
Issue number25
DOIs
StatePublished - Jun 30 2010

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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