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

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 journal › Article › peer-review

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.

Original language	English
Pages (from-to)	410-412
Number of pages	3
Journal	e-Journal of Surface Science and Nanotechnology
Volume	13
DOIs	https://doi.org/10.1380/ejssnt.2015.410
Publication status	Published - 2015
Externally published	Yes

Keywords

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

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1380/ejssnt.2015.410

Cite this

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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.",

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T1 - First-principles study of the adsorption/dissociation reactions of water on a Fe- and Co-Al2O4 cluster

AU - Misawa, Masaaki

AU - Koura, Akihide

AU - Shimojo, Fuyuki

AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Vashishta, Priya

PY - 2015

Y1 - 2015

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AB - 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.

KW - Density functional theory

KW - Hydrogen production

KW - Molecular dynamics

KW - Solid-liquid interface

KW - Surface chemical reaction

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