Density Functional Theory Study of Oxygen Carrier Mn₃O₄(001) Surface Reaction with CO

Abstract:

In this paper, density functional theory calculation combined with period slab models were used to investigate the interaction between fuel gas CO and different active site in Mn3O4(001) surface, the formation of bidentate carbonate species, the breakage of old bond along with generation of new bond in CO oxidation process. Different adsorption sites in both Mn terminal and Mn-O terminal was discussed. Results showed that the tetrahedral Mn top site was the favorite adsorption site on the Mn terminal surface with the bonding energy of 1.011eV, while CO bond to the O atom of Mn-O-terminal surface to form a new C-O bond leading to the generation of the bidentate carbonate species. Further, Complete LST/QST method was used to detect the path of generation reaction of CO2 molecular, which predicted activation energy of 0.96eV. The results will promote the fundamental understanding and applications of Mn-based oxygen carrier.

• Periodical: Advanced Materials Research (Volumes 479-481)
• Pages: 81-87
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.479-481.81
• Online since: February 2012
• Authors: Wen Yan Li, Qiu Luan Chen
• Keywords: Chemical-Looping Combustion (CLC), Co, Density Function Theory (DFT), Mn₃O₄ (001), Reaction

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