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

doi:10.1380/ejssnt.2015.410

Conference -ISSS-7-

First-Principles Study of the Adsorption/Dissociation Reactions of Water on a Fe- and Co−Al₂O₄Cluster

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

Author information

Keywords: Molecular dynamics, Surface chemical reaction, Solid-liquid interface, Density functional theory, Hydrogen production

JOURNAL FREE ACCESS

2015 Volume 13 Pages 410-412

DOI https://doi.org/10.1380/ejssnt.2015.410

Details

Abstract

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. [DOI: 10.1380/ejssnt.2015.410]

Corresponding author

Register with J-STAGE for free!