Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

被引:47
作者
Castelli, Ivano E. [1 ]
Thygesen, Kristian S. [1 ]
Jacobsen, Karsten W. [1 ]
机构
[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark
关键词
Water splitting; Density functional theory; Pourbaix diagrams; Corrosion; Photo-corrosion; ORGANIC PHOTOVOLTAICS; DESIGN; PHOTOCATALYSTS; HYDROGEN;
D O I
10.1007/s11244-013-0181-4
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
We use density functional theory calculations to investigate the stability of cubic perovskites for photo-electrochemical water splitting taking both materials in their bulk crystal structure and dissolved phases into account. The method is validated through a detailed comparison of the calculated and experimental Pourbaix diagrams for TiO2 and ZnO. For a class of 23 oxides, oxynitrides, and oxyfluorides, which were recently proposed as candidates for one-photon water splitting, our calculations predict most of the materials to be stable at potentials around the water red-ox level. The oxides become less stable at lower potentials, while the oxynitrides become unstable at higher potentials. We discuss the implications of these findings for the problem of photo-corrosion of water splitting electrodes.
引用
收藏
页码:265 / 272
页数:8
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