348 citations · 774 across the 19 of their papers we have counts for
19 papers
CO on a Rh/Fe3O4 single-atom catalyst: high-resolution infrared spectroscopy and near-ambient-pressure scanning tunnelling microscopy
Nail El Hocine Barama, Chunlei Wang, Panukorn Sombut +14
Infrared reflection absorption spectroscopy (IRAS) offers a powerful route to bridging the materials and pressure gaps between surface science and powder catalysis. Using a newly d…
Hydrogen Activation via Dihydride Formation on a Rh1/Fe3O4(001) Single-Atom Catalyst
Chunlei Wang, Panukorn Sombut, Lena Puntscher +10
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles foll…
Structural Optimization in Tensor LEED Using a Parameter Tree and -Factor Gradients
Alexander M. Imre, Paul Haidegger, Florian Kraushofer +10
Quantitative low-energy electron diffraction [LEED ] is a powerful method for surface-structure determination, based on a direct comparison of experimentally observed …
ViPErLEED package I: Calculation of curves and structural optimization
Florian Kraushofer, Alexander M. Imre, Giada Franceschi +6
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 s…
Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst
Ali Rafsanjani-Abbasi, Florian Buchner, Faith J. Lewis +15
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 powde…
ViPErLEED package II: Spot tracking, extraction and processing of I(V) curves
Michael Schmid, Florian Kraushofer, Alexander M. Imre +4
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 extrac…
Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite FeO(111)
Florian Kraushofer, Matthias Meier, Zdeněk Jakub +7
The (111) facet of magnetite (FeO) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy s…
Real-space investigation of polarons in hematite Fe2O3
Jesus Redondo, Michele Reticcioli, Vit Gabriel +17
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many mate…
Hematite in top and side view: resolving long-standing controversies about its surface structure
Jesús Redondo, Jan Michalička, Giada Franceschi +13
Hematite 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 surf…
Single-Atom Catalysis: Insights from Model Systems
Florian Kraushofer, Gareth S. Parkinson
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 b…
CO oxidation by Pt2/Fe3O4: metastable dimer and support configurations facilitate lattice oxygen extraction
Matthias Meier, Jan Hulva, Zdenek Jakub +8
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the differ…
Single Rh adatoms stabilized on α-Fe2O3(1-102) by co-adsorbed water
Florian Kraushofer, Lena Haager, Moritz Eder +8
Oxide-supported single-atom catalysts are commonly modelled as a metal atom substituting surface cation sites in a low-index surface. Adatoms with dangling bonds will inevitably co…
Rapid oxygen exchange between hematite and water vapor
Zdenek Jakub, Matthias Meier, Florian Kraushofer +6
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degra…
Surface Reduction State Determines Stabilization and Incorporation of Rh on α-Fe2O3(1-102)
Florian Kraushofer, Nikolaus Resch, Moritz Eder +9
Iron oxides (FeOx) are among the most common support materials utilized in single atom catalysis. The support is nominally Fe2O3, but strongly reductive treatments are usually appl…
Unravelling CO adsorption on model single-atom catalysts
Jan Hulva, Matthias Meier, Roland Bliem +6
Understanding how the local environment of a single-atom catalyst affects stability and reactivity remains a significant challenge. We present an in-depth study of Cu1, Ag1, Au1, N…
Atomic-scale studies of Fe3O4(001) and TiO2(110) surfaces following immersion in CO2-acidified water
Francesca Mirabella, Jan Balajka1, Jiri Pavelec +5
Difficulties associated with the integration of liquids into a UHV environment make surface-science style studies of mineral dissolution particularly challenging. Recently, we deve…
Ni modified Fe3O4(001) surface as a simple model system for understanding the Oxygen Evolution Reaction
Francesca Mirabella, Matthias Muellner, Thomas Touzalin +7
Electrochemical water splitting is an environmentally friendly technology to store renewable energy in the form of chemical fuels. Among the earth-abundant first-row transition met…
IrO2 Surface Complexions Identified Through Machine Learning and Surface Investigations
Jakob Timmermann, Florian Kraushofer, Nikolaus Resch +11
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated…
Self-limited Growth of an Oxyhydroxide Phase at the Fe3O4(001) Surface in Liquid and Ambient Pressure Water
Florian Kraushofer, Francesca Mirabella, Jian Xu +10
Atomic-scale investigations of metal oxide surfaces exposed to aqueous environments are vital to understand degradation phenomena (e.g. dissolution and corrosion) as well as the pe…