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

被引：1
作者：
Zhang, Haipei [1 ,2 ]
Li, Bo [1 ,2 ]
Wei, Yonggang [1 ,2 ]
Wang, Hua [1 ,2 ]
机构：
[1] Kunming Univ Sci & Technol, State Key Lab Complex Nonferrous Met Resources Cl, Kunming 650093, Yunnan, Peoples R China
[2] Kunming Univ Sci & Technol, Fac Met & Energy Engn, Kunming 650093, Yunnan, Peoples R China
来源：
METALS | 2019年 / 9卷 / 12期
基金：
中国国家自然科学基金;
关键词：
alpha-Fe2O3 (001) surface; adsorption; reduction kinetics; Fe-Ni-O-H system; Fe-Ni alloy; IRON-OXIDE; ALPHA-FE2O3; FE; NI; MECHANISMS; LATERITE; DFT; ORE;
D O I：
10.3390/met9121292
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Based on the density functional theory, the geometric structure, adsorption energy and density of states of H-2/alpha-Fe2O3 (001) system and (H-2 + Ni)/alpha-Fe2O3 (001) system were determined. The results showed that the absolute value of adsorption energy between H-2 molecule and alpha-Fe2O3 (001) surface and the bond length of H-2 molecule were increased by the presence of Ni atom. The presence of Ni atom promotes the adsorption of H-2 molecule on alpha-Fe2O3 (001) surface. Reduction behavior of iron and nickel oxides in H-2 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 degrees C and > 400 degrees C) were 172 kJ.mol(-1), 197 kJ.mol(-1) and 263 kJ.mol(-1) respectively.
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页数：10
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