Florian Kraushofer
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View article: Pd-promoted reduction and restructuring of an In2O3-based catalyst for CO2 hydrogenation at room temperature
Pd-promoted reduction and restructuring of an In2O3-based catalyst for CO2 hydrogenation at room temperature Open
View article: Pt Particles on a Dynamic TiO <sub>2</sub> Support in Near-Ambient Conditions–Disentangling Size, Pressure, and Support Effects
Pt Particles on a Dynamic TiO <sub>2</sub> Support in Near-Ambient Conditions–Disentangling Size, Pressure, and Support Effects Open
Platinum particles on reducible oxides are known to form complex and highly dynamic catalyst systems at elevated pressures and temperatures, often adopting active structures that differ from those found at room temperature and under ultrah…
View article: ViPErLEED package II: Spot tracking, extraction, and processing of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>I</mml:mi><mml:mo>(</mml:mo><mml:mi>V</mml:mi><mml:mo>)</mml:mo></mml:mrow></mml:math> curves
ViPErLEED package II: Spot tracking, extraction, and processing of curves Open
As part of the Vienna package for Erlangen LEED, low-energy electron diffraction (ViPErLEED) project, computer programs have been developed for facile and user-friendly data extraction from movies of LEED images. The programs make use of s…
View article: ViPErLEED package I: Calculation of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>I</mml:mi><mml:mo>(</mml:mo><mml:mi>V</mml:mi><mml:mo>)</mml:mo></mml:mrow></mml:math> curves and structural optimization
ViPErLEED package I: Calculation of curves and structural optimization Open
Low-energy electron diffraction (LEED) is a widely used technique in surface-science laboratories. Yet, it is rarely used to its full potential. The quantitative information about the surface structure, contained in the modulation of the i…
View article: Pd-promoted Reduction and Restructuring of an In2O3-based Catalyst for CO2 Hydrogenation at Room Temperature
Pd-promoted Reduction and Restructuring of an In2O3-based Catalyst for CO2 Hydrogenation at Room Temperature Open
View article: Real-space investigation of polarons in hematite Fe <sub>2</sub> O <sub>3</sub>
Real-space investigation of polarons in hematite Fe <sub>2</sub> O <sub>3</sub> Open
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behavior. The resulting polarons play a central role in many materials properties including electrical transport, interaction…
View article: Digging Its Own Site: Linear Coordination Stabilizes a Pt<sub>1</sub>/Fe<sub>2</sub>O<sub>3</sub> Single-Atom Catalyst
Digging Its Own Site: Linear Coordination Stabilizes a Pt<sub>1</sub>/Fe<sub>2</sub>O<sub>3</sub> Single-Atom Catalyst Open
Determining the local coordination of the active site is a prerequisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems and much emphasis is placed on density funct…
View article: ViPErLEED package I: Calculation of $I(V)$ curves and structural optimization
ViPErLEED package I: Calculation of $I(V)$ curves and structural optimization Open
Low-energy electron diffraction (LEED) is a widely used technique in surface-science. Yet, it is rarely used to its full potential. The quantitative information about the surface structure, contained in the modulation of the intensities of…
View article: Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst
Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst Open
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density func…
View article: ViPErLEED package II: Spot tracking, extraction and processing of I(V) curves
ViPErLEED package II: Spot tracking, extraction and processing of I(V) curves Open
As part of the ViPErLEED project (Vienna package for Erlangen LEED, low-energy electron diffraction), computer programs have been developed for facile and user-friendly data extraction from movies of LEED images. The programs make use of s…
View article: Interface Effects in the Stability of 2D Silica, Silicide, and Silicene on Pt(111) and Rh(111)
Interface Effects in the Stability of 2D Silica, Silicide, and Silicene on Pt(111) and Rh(111) Open
Ultrathin two-dimensional silica films have been suggested as highly defined conductive models for fundamental studies on silica-supported catalyst particles. Key requirements in this context are closed silica films that isolate the gas ph…
View article: The influence of bulk stoichiometry on near-ambient pressure reactivity of bare and Pt-loaded rutile TiO<sub>2</sub>(110)
The influence of bulk stoichiometry on near-ambient pressure reactivity of bare and Pt-loaded rutile TiO<sub>2</sub>(110) Open
The stoichiometry of rutile TiO 2 supports determines whether platinum particles will become encapsulated, and drastically affects the TiO 2 reactivity even in the absence of platinum.
View article: Hematite <i>α</i>‐Fe<sub>2</sub>O<sub>3</sub>(0001) in Top and Side View: Resolving Long‐Standing Controversies about Its Surface Structure
Hematite <i>α</i>‐Fe<sub>2</sub>O<sub>3</sub>(0001) in Top and Side View: Resolving Long‐Standing Controversies about Its Surface Structure Open
Hematite is a common iron oxide found in nature, and the α ‐Fe 2 O 3 (0001) plane is prevalent on the nanomaterial utilized in photo‐ and electrocatalytic applications. The atomic‐scale structure of the surface remains controversial despit…
View article: Real-space investigation of polarons in hematite Fe2O3
Real-space investigation of polarons in hematite Fe2O3 Open
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical pr…
View article: Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe<sub>3</sub>O<sub>4</sub>(111)
Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe<sub>3</sub>O<sub>4</sub>(111) Open
The (111) facet of magnetite (Fe3O4) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density function…
View article: Hematite $α-Fe_{2}O_{3}(0001)$ in top and side view: resolving long-standing controversies about its surface structure
Hematite $α-Fe_{2}O_{3}(0001)$ in top and side view: resolving long-standing controversies about its surface structure Open
Hematite $α-Fe_{2}O_{3}(0001)$ is the most-investigated iron oxide model system in photo and electrocatalytic research. The rich chemistry of Fe and O allows for many bulk and surface transformations, but their control is challenging. This…
View article: Single-Atom Catalysis: Insights from Model Systems
Single-Atom Catalysis: Insights from Model Systems Open
The field of single-atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations us…
View article: CO oxidation by Pt <sub>2</sub> /Fe <sub>3</sub> O <sub>4</sub> : Metastable dimer and support configurations facilitate lattice oxygen extraction
CO oxidation by Pt <sub>2</sub> /Fe <sub>3</sub> O <sub>4</sub> : Metastable dimer and support configurations facilitate lattice oxygen extraction Open
Heterogeneous catalysts based on subnanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering th…
View article: Single Rh Adatoms Stabilized on α-Fe<sub>2</sub>O<sub>3</sub>(1102) by Coadsorbed Water
Single Rh Adatoms Stabilized on α-Fe<sub>2</sub>O<sub>3</sub>(1102) by Coadsorbed Water Open
Oxide-supported single-atom catalysts are commonly modeled as a metal atom substituting surface cation sites in a low-index surface. Adatoms with dangling bonds will inevitably coordinate molecules from the gas phase, and adsorbates such a…
View article: Rapid oxygen exchange between hematite and water vapor
Rapid oxygen exchange between hematite and water vapor Open
View article: Iron Oxide Surfaces as Support Materials for Single Atom Catalysis
Iron Oxide Surfaces as Support Materials for Single Atom Catalysis Open
Eisenoxide sind in der Natur weit verbreitet, billig und ungiftig, und werden daher häufig als Trägermaterial für Nanopartikel-Katalyse eingesetzt. Seit einigen Jahren gibt es Bestrebungen, die Größe der Nanopartikel auf das Limit eines ei…
View article: Ni-modified Fe3O4(001) surface as a simple model system for understanding the oxygen evolution reaction
Ni-modified Fe3O4(001) surface as a simple model system for understanding the oxygen evolution reaction Open
View article: Unraveling CO adsorption on model single-atom catalysts
Unraveling CO adsorption on model single-atom catalysts Open
Modeling single-atom reactivity Noble metals often perform best for demanding reactions such as oxygen reduction, an effect often explained by the position of their d-band. One way to minimize the cost of noble metals is to disperse them a…
View article: Unravelling CO adsorption on model single-atom catalysts (SAC)
Unravelling CO adsorption on model single-atom catalysts (SAC) Open
This dataset contains atomic position files (VASP POSCAR format) of structures relevant for our study regarding CO adsorption on SAC. The computational details are given in the supplement material. The dataset contains files for the follow…
View article: Unravelling CO adsorption on model single-atom catalysts (SAC)
Unravelling CO adsorption on model single-atom catalysts (SAC) Open
This dataset contains atomic position files (VASP POSCAR format) of structures relevant for our study regarding CO adsorption on SAC. The computational details are given in the supplement material. The dataset contains files for the follow…
View article: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>IrO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> Surface Complexions Identified through Machine Learning and Surface Investigations
Surface Complexions Identified through Machine Learning and Surface Investigations Open
A Gaussian approximation potential was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO_{2} facets through simulated annealing. Ab initio thermodynamics identifies (101) and (111…
View article: A Model System for Photocatalysis: Ti-Doped α-Fe<sub>2</sub>O<sub>3</sub>(1102) Single-Crystalline Films
A Model System for Photocatalysis: Ti-Doped α-Fe<sub>2</sub>O<sub>3</sub>(1102) Single-Crystalline Films Open
Hematite (α-Fe2O3) is one of the most investigated anode materials for photoelectrochemical water splitting. Its efficiency improves by doping with Ti, but the underlying mechanisms are not understood. One hurdle is s…
View article: Adsorbate-induced structural evolution changes the mechanism of CO oxidation on a Rh/Fe<sub>3</sub>O<sub>4</sub>(001) model catalyst
Adsorbate-induced structural evolution changes the mechanism of CO oxidation on a Rh/Fe<sub>3</sub>O<sub>4</sub>(001) model catalyst Open
The Rh1/Fe3O4(001) “single-atom” catalyst evolves differently upon exposure to O2 and CO, which results in distinct mechanisms of CO2 production.
View article: Local Structure and Coordination Define Adsorption in a Model Ir<sub>1</sub>/Fe<sub>3</sub>O<sub>4</sub> Single‐Atom Catalyst
Local Structure and Coordination Define Adsorption in a Model Ir<sub>1</sub>/Fe<sub>3</sub>O<sub>4</sub> Single‐Atom Catalyst Open
Single‐atom catalysts (SACs) bridge homo‐ and heterogeneous catalysis because the active site is a metal atom coordinated to surface ligands. The local binding environment of the atom should thus strongly influence how reactants adsorb. No…
View article: Local Structure and Coordination Define Adsorption in a Model Ir<sub>1</sub>/Fe<sub>3</sub>O<sub>4</sub> Single‐Atom Catalyst
Local Structure and Coordination Define Adsorption in a Model Ir<sub>1</sub>/Fe<sub>3</sub>O<sub>4</sub> Single‐Atom Catalyst Open
Single‐atom catalysts (SACs) bridge homo‐ and heterogeneous catalysis because the active site is a metal atom coordinated to surface ligands. The local binding environment of the atom should thus strongly influence how reactants adsorb. No…