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Based on the density functional theory, the geometric structure, adsorption energy and density of states of H2/α-Fe2O3 (001) system and (H2 + Ni)/α-Fe2O3 (001) system were determined. The results showed that the absolute value of adsorption energy between H2 molecule and α-Fe2O3 (001) surface and the bond length of H2 molecule were increased by the presence of Ni atom. The presence of Ni atom promotes the adsorption of H2 molecule on α-Fe2O3 (001) surface. Reduction behavior of iron and nickel oxides in H2 atmosphere was determined by thermogravimetric analysis. The samples included Fe2O3, Fe2O3-NiO and Fe2O3-Ni systems. The effect of Ni and NiO on the reduction behavior of Fe2O3 was investigated. The ease of reduction within the following three systems decreases sequentially: Fe2O3-Ni > Fe2O3-NiO > Fe2O3. The activation energy of Fe2O3-Ni, Fe2O3-NiO and Fe2O3 systems at two temperature stages (viz. < 400 ◦C and > 400 ◦C) were 172 kJ·mol−1, 197 kJ·mol−1 and 263 kJ·mol−1 respectively.

metals

Combined Density Functional Theory and Reduction Kinetics Investigation of Enhanced Adsorption of Hydrogen onto Fe2O3 by Surface Modification with Nickel