Experimental And Theoretical Approach Of Surface Reactivity Of CeO2 For SOFC Application

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A first experimental and modeling approach is presented on cerium oxide (CeO2) as a potential catalyst for methane oxidation at the SOFC anode. Cerium oxide thin films were coated on Ni/YSZ substrates by atomic layer deposition (ALD). These films are crystalline but show no preferential orientation. Structural and electronic properties of bulk ceria, (111) and (110) surfaces were calculated by density functional theory (DFT) with the PBE0 functional. The (111) surface is found to be the most stable consistently with previous theoretical studies and experimental observations.