A5063481785- Advanced Chemical Physics Studies
- Advanced Materials Characterization Techniques
- nanoparticles nucleation surface interactions
- Catalytic Processes in Materials Science
- Neurological and metabolic disorders
- Alcoholism and Thiamine Deficiency
- Electrocatalysts for Energy Conversion
- Takotsubo Cardiomyopathy and Associated Phenomena
- Molecular Junctions and Nanostructures
- Intermetallics and Advanced Alloy Properties
- Quantum and electron transport phenomena
- Electrochemical Analysis and Applications
- High-Temperature Coating Behaviors
- Fuel Cells and Related Materials
- Plasma Applications and Diagnostics
- Atmospheric Ozone and Climate
- Chemical and Physical Properties of Materials
- Hydrogen Storage and Materials
Universität Ulm
2016-2021
Over the past years, density functional theory (DFT) became a widely approved and successful method for calculating properties of various materials molecules. Especially suited systems with delocalized electrons like metals, efficient treatment van der Waals interaction remained problem DFT functionals within generalized gradient approximation (GGA). Combining Grimme's D3 correction RPBE using previously published data set, we show that this yields is well-suited an accurate balanced...
Bimetallic surfaces can exhibit an improved catalytic activity through tailoring the concentration and/or arrangement of two metallic components. However, in order to be catalytically active, active bimetallic surface structure has stable under operating conditions. Typically, structural changes metals occur via vacancy diffusion. Based on first-principles determination formation energies and diffusion barriers we have performed kinetic Monte-Carlo (kMC) simulations analyse (meta-)stability...
We have performed density functional theory calculations to explore the possibility overcome linear scaling relations in oxygen reduction reaction (ORR) using local inhomogeneities on Pt-based surface alloys, supported Pt monolayers, and islands. demonstrate that invoking inequivalent neighboring sites allows overcoming restrictions of one-dimensional relations. As a consequence, ORR activity at (111) edge site island Ru(0001) substrate outperforms one flat Pt(111). Furthermore, we show it...
The adsorption of water on bimetallic PtRu/Pt(111) surface alloys has been studied based periodic density functional theory calculations including dispersion corrections. Ru atoms the PtRu alloy interact more strongly with than Pt atoms, as far both single molecules and ice-like hexagonal structures are concerned. Within layer, lateral ligand effect reducing local reactivity increasing content is dominant opposing geometric due to tensile strain. structural preference for also prevails at...
Eine bis anhin körperlich voll belastbare 49-jährige Patientin stellte sich beim Hausarzt wegen neu aufgetretener Nausea mit rezidivierendem Erbrechen und starkem Schwitzen vor. Im EKG der Hausarztpraxis zeigten ST-Hebungen in den Ableitungen II, III, aVF sowie V3-V6 (Abb.1), so dass die Zuweisung ins Spital zur Notfallkoronarangiographie erfolgte.
The Cover Feature illustrates that foreign atoms in single-atom surface alloys can usually only migrate by vacancy-mediated diffusion. Combining density functional theory calculations with kinetic Monte Carlo simulation, we show how the separation and recombination of atom a vacancy influence structural changes bimetallic surface. More information be found Article David Mahlberg Axel Groß.
Bimetallic surfaces allow tailoring their catalytic activity by modifying composition and/or structure. However, under operating conditions, catalytically active bimetallic structures are often not stable and change morphology which might reduce functionality. Still, do necessarily need to be thermodynamically also kinetically stabilized. Here we report kinetic Monte Carlo simulations based on density functional theory calculation address the meta-stability of surface alloy systems. As...
Bimetallic surfaces allow tailoring their catalytic activity by modifying composition and/or structure. However, under operating conditions, catalytically active bimetallic structures are often not stable and change morphology which might reduce functionality. Still, do necessarily need to be thermodynamically also kinetically stabilized. Here we report kinetic Monte Carlo simulations based on density functional theory calculation address the meta-stability of surface alloy systems. As...