Preliminary investigation on dissociation of water on iron surface (001)

• Main Authors: Villagracia, Al Rey C., Diño, Wilson, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2011
• Subjects: Dissociation; Surface chemistry; Biological and Chemical Physics; Physical Sciences and Mathematics; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12310
• Institution: De La Salle University

Reactions of iron and magnetite to water are cheap ways for hydrogen gas production that is needed for alternative source of energy. The cyclic transformation of iron to magnetite and magnetite to iron leads to the cyclic production of H2 and water. In this study, density functional theory (DFT) investigation on hydrogen atom, oxygen atom and hydroxide on the surface on iron (001) are performed for the dissociation of water on iron using Vienna Ab Initio Simulation Package (VASP). Results showed that hydrogen and oxygen atom would tend to be in the hollow site of iron surface (001) while the hydroxide tends to be in the bridge site of the surface. This information tells us that dissociation of water to OH and H occurs near the bridge site. This is a preliminary study for oxygen storage for fuel cells and hydrogen gas production.