Property of Mn-Doped Fe₂O₃ and its Effect on CO Adsorption

Abstract:

The electronic properties of Mn-doped Fe₂O₃ and the adsorption of CO on Mn-doped Fe₂O₃ were investigated using density functional theory (DFT) calculations. Mn doping Fe₂O₃ is endothermic process, and high-folded doping is easier than lower-folded doping. Mn-doping changes the conduction and valence band of Fe₂O₃ (104) more obviously than Co-doping. Energy separation between CO molecule and oxygen carrier suggests that electron transfering between CO and high-folded doping surface is easier than between CO and any other low-folded doping surfaces. Then, CO adsorptions on different sites of Mn-doped Fe₂O₃ were further investigated, which shows that Mn decreases the interaction between CO and the surface except for Mn_7f-doped Fe₂O₃ (104). Results promote the fundamental understanding of such metal-doped oxide surface for further application.

• Periodical: Advanced Materials Research (Volumes 1008-1009)
• Pages: 342-345
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1008-1009.342
• Online since: August 2014
• Authors: Xue Zhang Xi, Qu Li, Dong Teng Long, Han Fei Zhang, Wei Liang Cheng, Wu Qin*
• Keywords: Chemical-Looping Combustion, Co, CO₂, DFT, Doping

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