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• W2241125881 abstract "The adsorption and dissociative adsorption of a hydrogen molecule on Fe tet1 - terminated Fe 3 O 4 (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 Fe 3 O 4 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 Fe 3 O 4 (111) surface." @default.
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• W2241125881 date "2014-06-01" @default.
• W2241125881 modified "2023-09-27" @default.
• W2241125881 title "Hydrogen Storage Mechanism of Fe₃O₄: A First-Principles Study" @default.
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• W2241125881 doi "https://doi.org/10.4028/www.scientific.net/amr.936.515" @default.
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