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Title of article :
Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method
Author/Authors :
Michihisa Koyamaa، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Pages :
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Abstract :
Improvement of anode characteristics of solid oxide fuel cells is important for the better cell performance and especially the direct use of hydrocarbons. A mixture of ceramics and metal is generally used as anode, and different combinations of ceramics and metals lead to different electrode characteristics. We performed large-scale calculations to investigate the characteristics of Ni/CeO2 and Cu/CeO2 anodes at the electronic level using our tight-binding quantum chemical molecular dynamics program. Charge distribution analysis clarified the electron transfer from metal to oxide in both anodes. The calculations of density of states clarified different contributions of Ni and Cu orbitals to the energy levels at around Fermi level in each cermet. Based on the obtained results, we made considerations to explain different characteristics of both cermet anodes. The effectiveness of our approach for the investigation of complex cermet system was proved
Keywords :
Solid oxide fuel cell , Cu/CeO2 , Cermet anode , Tight-binding quantum chemical calculation , Large-scale calculation , Ni/CeO2
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
Link To Document :