Density functional theory study of heterogeneous CO oxidation over an oxygen-enriched yttria-stabilized zirconia surface

作者：Yurkiv Vitaliy^*; Gorski Alexandr; Bessler Wolfgang G; Volpp Hans Robert

来源：Chemical Physics Letters, 2012, 543: 213-217.

DOI：10.1016/j.cplett.2012.06.057

The reaction mechanism of heterogeneous CO oxidation on yttria-stabilized zirconia (YSZ), frequently used as electrolyte in solid oxide fuel cell (SOFC) composite anodes, was investigated employing density functional theory (DFT). The results demonstrate the possibility for an Eley-Rideal type CO oxidation reaction on the electrolyte surface without the need for a metallic catalyst if the vacant sites of YSZ are filled by externally supplied oxygen, either by dissociative adsorption of gaseous O-2 or via bulk oxygen atoms delivered by the SOFC cathode. Our results are consistent with the findings of recent experiments [J. Electrochem. Soc. 158 (2011) B5].

• 出版日期2012-8-10