Hydrogen Storage Mechanism of Fe₃O₄: A First-Principles Study

Abstract:

The adsorption and dissociative adsorption of a hydrogen molecule on Fe_tet1- terminated Fe₃O₄ (111) surfaces are investigated within the framework of density function theory. The surface Fe_tet1 atom site with the parallel mode of hydrogen molecule is found to be the most stable equilibrium adsorption state. The most possible dissociative adsorption pathway of a hydrogen molecule needs an energy barrier of 2.85 or 2.87 eV at the surface O_a or O_c atom site, and generates a water molecule, remarkably in agreement with Otsuka.K’s conclusion on the reaction condition and hydrogen storage mechanism of Fe₃O₄ from microscopic point of view. The calculation of the electronic properties of the termination states with the adsorption and dissociative adsorption of a hydrogen molecule shows strong interactions between atomic hydrogen and Fe₃O₄ (111) surface.

• Periodical: Advanced Materials Research (Volume 936)
• Pages: 515-522
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.936.515
• Online since: June 2014
• Authors: Hao Zhang, Nan Pu Cheng, Zhi Qian Chen, Qun Hui*
• Keywords: Hydrogen

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