The optimized geometric structure of the (0001) surface of α-Fe2O3

Author

Zhang, Xiaolei ; Zhang, Junjiao ; Dong, Changqing ; Jiang, Dalong ; Yang, Yongping

Author_Institution

Key Lab. of Condition Monitoring & Control for Power Plant Equip., North China Electr. Power Univ., Beijing, China

fYear

2009

fDate

6-7 April 2009

Firstpage

1

Lastpage

7

Abstract

A tridimensional model of alpha-Fe₂O₃ and models of (0001) and (1102) surfaces on it were built. Then the structural optimization of the (0001) surface was presented which explored the influence of the system scale and the terminal surface configuration. Four different models including two different system scale structures (MODEL square and MODEL square) and two different terminal structures (MODEL square and MODEL square) were analyzed in this paper. It was concluded that the boundary effect was more important in a smaller system in the structure optimization. And the Fe-terminated was more stable than the O-terminated structure which was agreed with the experiences, this structural model can be used in further work including the monatomic adsorption/desorption and the chemical reactions on this surface.

Keywords

adsorption; density functional theory; desorption; iron compounds; surface chemistry; surface structure; Fe₂O₃; boundary effect; desorption; monatomic adsorption; optimized geometric structure; surface chemical reactions; surface structure; system scale; terminal surface configuration; tridimensional model; Chemicals; Combustion; Fuels; Inductors; Iron; Magnetic materials; Magnetic separation; Solid modeling; Surface cleaning; Surface structures; (0001) Surface; DFT; Geometric Structure; Optimization; a-Fe2O3;

fLanguage

English

Publisher

ieee

Conference_Titel

Sustainable Power Generation and Supply, 2009. SUPERGEN '09. International Conference on

Conference_Location

Nanjing

Print_ISBN

978-1-4244-4934-7

Type

conf

DOI

10.1109/SUPERGEN.2009.5348029

Filename

5348029