First-principles study of the adsorption/dissociation reactions of water on a Fe- and Co-Al2O4 cluster

Masaaki Misawa, Akihide Koura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Research output: Contribution to journalArticlepeer-review


The hercynite cycle is one of the most efficient means of generating hydrogen, which is achieved by repetition of a cycle of two steps, oxidation and reduction steps. To investigate the microscopic mechanism of the oxidation processes in the hercynite cycle, we performed first-principles molecular dynamics simulations for the reaction of a Fe2Co(Al2O4)3 cluster with water molecules. In this simulations, the adsorption and dissociation reactions of water molecules are observed on the cluster surface. The active sites of these reactions are investigated.

Original languageEnglish
Pages (from-to)410-412
Number of pages3
Journale-Journal of Surface Science and Nanotechnology
Publication statusPublished - 2015
Externally publishedYes


  • Density functional theory
  • Hydrogen production
  • Molecular dynamics
  • Solid-liquid interface
  • Surface chemical reaction

ASJC Scopus subject areas

  • Biotechnology
  • Bioengineering
  • Condensed Matter Physics
  • Mechanics of Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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