Surface Properties; Perovskite; Oxynitride; Density functional theory; Photocatalysis
Vonrüti Nathalie, Aschauer Ulrich (2020), Catalysis on oxidized ferroelectric surfaces—Epitaxially strained LaTiO2N and BaTiO3 for photocatalytic water splitting, in The Journal of Chemical Physics
, 152(2), 024701-024701.
Flores Eibar, Novák Petr, Aschauer Ulrich, Berg Erik J. (2019), Cation Ordering and Redox Chemistry of Layered Ni-Rich LixNi1–2yCoyMnyO2: An Operando Raman Spectroscopy Study, in Chemistry of Materials
, 32(1), 186-194.
Bouri Maria, Aschauer Ulrich (2019), Suitability of Different Sr2TaO3N Surface Orientations for Photocatalytic Water Oxidation, in Chemistry of Materials
, 32(1), 75-84.
Vonrüti Nathalie, Aschauer Ulrich (2019), The role of metastability in enhancing water-oxidation activity, in Physical Chemistry Chemical Physics
, 21(44), 24354-24360.
Ouhbi Hassan, Aschauer Ulrich (2019), Water oxidation catalysis on reconstructed NaTaO3 (001) surfaces, in Journal of Materials Chemistry A
, 7(28), 16770-16776.
Vonrüti Nathalie, Aschauer Ulrich (2019), Band-gap engineering in AB(OxS1−x)3 perovskite oxysulfides: a route to strongly polar materials for photocatalytic water splitting, in Journal of Materials Chemistry A
, 7(26), 15741-15748.
Ouhbi Hassan, Aschauer Ulrich (2019), Nitrogen Loss and Oxygen Evolution Reaction Activity of Perovskite Oxynitrides, in ACS Materials Letters
, 1(1), 52-57.
Bizzotto Francesco, Ouhbi Hassan, Fu Yongchun, Wiberg Gustav K. H., Aschauer Ulrich, Arenz Matthias (2019), Examining the Structure Sensitivity of the Oxygen Evolution Reaction on Pt Single‐Crystal Electrodes: A Combined Experimental and Theoretical Study, in ChemPhysChem
, 20(22), 3154-3162.
Hussain Hadeel, Ahmed Mahmoud H. M., Torrelles Xavier, Grinter David C., Cabailh Gregory, Bikondoa Oier, Nicklin Christopher, Aschauer Ulrich, Lindsay Robert, Thornton Geoff (2019), Water-Induced Reversal of the TiO2 (011)-(2×1) Surface Reconstruction: Observed with in Situ Surface X-ray Diffraction, in The Journal of Physical Chemistry C
, 123(22), 13545-13550.
Ninova Silviya, Aschauer Ulrich (2019), Anion-order driven polar interfaces at LaTiO2N surfaces, in Journal of Materials Chemistry A
, 7(5), 2129-2134.
Mantella Valeria, Ninova Silviya, Saris Seryio, Loiudice Anna, Aschauer Ulrich, Buonsanti Raffaella (2018), Synthesis and Size-Dependent Optical Properties of Intermediate Band Gap Cu3VS4 Nanocrystals, in Chemistry of Materials
, 31(2), 532-540.
Flores Eibar, Vonrüti Nathalie, Novák Petr, Aschauer Ulrich, Berg Erik J. (2018), Elucidation of LixNi0.8Co0.15Al0.05O2 Redox Chemistry by Operando Raman Spectroscopy, in Chemistry of Materials
, 30(14), 4694-4703.
Aschauer Ulrich (2018), Surface and Defect Chemistry of Oxide Materials, in CHIMIA International Journal for Chemistry
, 72(5), 286-290.
Vonrüti Nathalie, Aschauer Ulrich (2018), Anion Order and Spontaneous Polarization in LaTiO2N Oxynitride Thin Films, in Physical Review Letters
, 120(4), 046001-046001.
Bouri Maria, Aschauer Ulrich (2018), Bulk and surface properties of the Ruddlesden–Popper oxynitride Sr2TaO3N, in Physical Chemistry Chemical Physics
, 20(4), 2771-2776.
Balajka Jan, Aschauer Ulrich, Mertens Stijn F. L., Selloni Annabella, Schmid Michael, Diebold Ulrike (2017), Surface Structure of TiO2 Rutile (011) Exposed to Liquid Water, in The Journal of Physical Chemistry C
, 121(47), 26424-26431.
Bonvin Debora, Aschauer Ulrich, Alexander Duncan T. L., Chiappe Diego, Moniatte Marc, Hofmann Heinrich, Mionić Ebersold Marijana (2017), Protein Corona: Impact of Lymph Versus Blood in a Complex In Vitro Environment, in Small
, 13(29), 1700409-1700409.
Pichler Markus, Si Wenping, Haydous Fatima, Téllez Helena, Druce John, Fabbri Emiliana, Kazzi Mario El, Döbeli Max, Ninova Silviya, Aschauer Ulrich, Wokaun Alexander, Pergolesi Daniele, Lippert Thomas (2017), LaTiOxNy Thin Film Model Systems for Photocatalytic Water Splitting: Physicochemical Evolution of the Solid-Liquid Interface and the Role of the Crystallographic Orientation, in Advanced Functional Materials
, 27(20), 1605690-1605690.
Yu Hao, Alexander Duncan T. L., Aschauer Ulrich, Häner Robert (2017), Synthesis of Responsive Two-Dimensional Polymers via Self-Assembled DNA Networks, in Angewandte Chemie International Edition
, 56(18), 5040-5044.
Ninova Silviya, Aschauer Ulrich (2017), Surface structure and anion order of the oxynitride LaTiO2N, in Journal of Materials Chemistry A
, 5(22), 11040-11046.
Liu Xunshan, Chen Songjie, Hauser Jürg, Laukhin Vladimir, Decurtins Silvio, Aschauer Ulrich, Liu Shi-Xia (2016), Low-Dimensional Tin(II) Iodide Perovskite Structures Templated by an Aromatic Heterocyclic Cation, in Crystal Growth & Design
, 16(9), 5230-5237.
This project will establish, by means of first-principles theoretical calculations, the fundamental reaction mechanisms for photocatalytic H2 production by water splitting on perovskite oxynitride photo-electrode materials. Perovskite oxynitrides exhibits some of the highest H2 and O2 evolution rates and are promising candidates for the next generation of water-splitting photocatalysis. The superior photocatalytic activity of these materials relative to pure oxides has so far been explained in terms of differences in their bulk electronic structure. This project will for the first time investigate the surface physico-chemical differences between oxides and oxynitrides and their effect on water splitting. Starting from materials known to split water under light irradiation, we will study the effect of the chemical composition to derive general trends for the photocatalytic reactivity. Furthermore we will investigate the role of defects on the reactivity of such surfaces as well as the epitaxial-strain control of the electronic structure and the defect profile to model the situation occurring in thin films and heterostructures.The planned work is entirely new, as perovskite oxynitride surfaces have never been computationally investigated, even though these materials are amongst the most promising photocatalytic water splitters. Without the fundamental mechanistic knowledge that this project will generate, a targeted improvement of these materials towards higher H2 evolution is impossible.The planned collaboration with state-of-the-art experiment will be of mutual benefit for validation and interpretation of results and will ensure publications at the highest level. The proposed research integrates well with the strategic reorientation into energy-related research at the Department of Chemistry and Biochemistry of the University of Bern as well as on a national level with the recently established Competence Centers for Energy Research (SCCER) and the National Centre of Competence in Research (NCCR) for materials by design (MARVEL).