IrO2 Surface Complexions Identified through Machine Learning and Surface Investigations

被引:44
|
作者
Timmermann, Jakob [1 ,2 ]
Kraushofer, Florian [3 ]
Resch, Nikolaus [3 ]
Li, Peigang [4 ]
Wang, Yu [5 ]
Mao, Zhiqiang [4 ,5 ]
Riva, Michele [3 ]
Lee, Yonghyuk [1 ,2 ]
Staacke, Carsten [1 ,2 ]
Schmid, Michael [3 ]
Scheurer, Christoph [1 ,2 ]
Parkinson, Gareth S. [3 ]
Diebold, Ulrike [3 ]
Reuter, Karsten [1 ,2 ,6 ]
机构
[1] Tech Univ Munich, Chair Theoret Chem, Lichtenbergstr 4, D-85747 Garching, Germany
[2] Tech Univ Munich, Catalysis Res Ctr, Lichtenbergstr 4, D-85747 Garching, Germany
[3] Vienna Univ Technol, Inst Appl Phys, Wiedner Hauptstr 8-10-134, A-1040 Vienna, Austria
[4] Tulane Univ, Dept Phys & Engn Phys, New Orleans, LA 70118 USA
[5] Penn State Univ, Dept Phys, University Pk, PA 16802 USA
[6] Fritz Haber Inst Max Planck Gesell, Faradayweg 4-6, D-14195 Berlin, Germany
基金
美国国家科学基金会; 欧洲研究理事会; 奥地利科学基金会;
关键词
AB-INITIO THERMODYNAMICS; ELECTROCATALYTIC ACTIVITY; EVOLVING ACTIVITY; OXYGEN EVOLUTION; PERFORMANCE; CATALYST; NANOPARTICLES; BATTERIES; PHASE;
D O I
10.1103/PhysRevLett.125.206101
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A Gaussian approximation potential was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated annealing. Ab initio thermodynamics identifies (101) and (111) (1 x 1) terminations competitive with (110) in reducing environments. Experiments on single crystals find that (101) facets dominate and exhibit the theoretically predicted (1 x 1) periodicity and x-ray photoelectron spectroscopy core-level shifts. The obtained structures are analogous to the complexions discussed in the context of ceramic battery materials.
引用
收藏
页数:6
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