Mechanism of Hydrogen Production in [Fe-Fe]-Hydrogenase: A Density Functional Theory Study (Postprint)

Abstract

[Fe-Fe]-hydrogenases are a class of metallo-enzymes that catalyze the production of H2 from two protons and two electrons. In this work, we used density functional theory (DFT) calculations to analyze the mechanism of hydrogen production, providing insight into the role of the intermediates in the catalysis. We also validated the exchange-correlation functional applied within DFT for model compounds of the active site in [Fe-Fe]-hydrogenase, enabling us a reliable application for understanding previously established hydrogen production hypotheses, as well as providing a starting point for a future investigation of the effects of the protein environment on the catalytic mechanism of [Fe-Fe]-hydrogenases.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Mar 01, 2007
Accession Number
ADA473756

Entities

People

  • Ruth Pachter
  • Steven Trohalaki

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Facilities
  • Air Force Research Laboratories
  • Chemistry
  • Crystal Structure
  • Density Functional Theory
  • Electrons
  • Environment
  • Geometry
  • Government Procurement
  • Governments
  • Hydrogen
  • Information Systems
  • Materials
  • Military Research
  • Production
  • United States

Readers

  • Nanocomposite Materials Science
  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Microelectronics