Interaction of CO with Pd-Doped α-Fe₂O₃ (001) in the CLC System: A Density Functional Analysis

Abstract:

The present work is devoted to the theoretical interpretation of interaction of CO molecule with Pd-doped α-Fe₂O₃ (001) using density functional theory (DFT). Two doping types were taken into account, which either a pair of Fe atoms of α-Fe₂O₃ (001) surface was replaced by Pd or a pair of Pd atoms embedded into the vacancy between surface layer and sub-surface layer of α-Fe₂O₃ (001). Three different active sites of the α-Fe₂O₃(001) surface and the Pd-doped α-Fe₂O₃(001) surface were considered for the interaction between CO and these surfaces. We found that the binding energy of CO on Pd-doped α-Fe₂O₃ (001) surface was much more than that of the clean α-Fe₂O₃ (001) surface. Results indicated metallic atoms are a Subscript text ctive site for adsorption of CO molecule, and the S(001) while interaction between CO molecule and surface doped by replacing Fe atom with Pd atom, stronger interaction happen between CO molecule and Pd embedded-doped α-Fe₂O₃ (001) surface than that between CO molecule and the ideal surface, leading to the formation of CO₂ precursor species.

• Periodical: Advanced Materials Research (Volumes 403-408)
• Pages: 2285-2288
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.403-408.2285
• Online since: November 2011
• Authors: Wu Qin, Qiu Luan Chen, Tie Cheng Wang, Ning Wang, Wen Yan Li, Qiang Lu, Chang Qing Dong
• Keywords: Chemical-Looping Combustion (CLC), Co, Density Function Theory (DFT), Pd-Doped, α-Fe₂O₃

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