A5070939154- Electrochemical Analysis and Applications
- Carbon Nanotubes in Composites
- Spectroscopy and Quantum Chemical Studies
- Electrocatalysts for Energy Conversion
- Graphene research and applications
- Electrostatics and Colloid Interactions
- Molecular Junctions and Nanostructures
- Advanced battery technologies research
- CO2 Reduction Techniques and Catalysts
- Catalytic Processes in Materials Science
- Advanced Thermoelectric Materials and Devices
- Ammonia Synthesis and Nitrogen Reduction
- Nanopore and Nanochannel Transport Studies
- Supercapacitor Materials and Fabrication
- nanoparticles nucleation surface interactions
- Advancements in Battery Materials
Universität Ulm
2018-2025
University of Jyväskylä
2022-2024
The complexity of electrochemical interfaces has led to the development several approximate density functional theory (DFT)-based schemes study reaction thermodynamics and kinetics as a function electrode potential. While fixed potential conditions can be simulated with grand canonical ensemble DFT (GCE-DFT), various electrostatic corrections on canonical, constant charge are often applied instead. In this work, we present systematic derivation analysis different understand their physical...
Electrochemical interfaces present an extraordinarily complex reaction environment, and several, often counter-acting, interactions contribute to rate constants of electrocatalytic reactions. We compile a short review on how electrode potential, solvent, electrolyte, pH effects rates can be understood modeled using computational theoretical methods. address the connections between models based DFT (semi)analytical model Hamiltonians extract physical or chemical insights, identify some...
Metal–water interfaces are central to many electrochemical, (electro)catalytic, and materials science processes systems. However, our current understanding of their thermodynamic properties is limited by the scarcity accurate experimental computational data procedures. In this work, quantities for metal–water interface formation computed a range FCC(111) surfaces (Pd, Pt, Au, Ag, Rh, PdAu) through extensive density functional theory based molecular dynamics two-phase entropy model. We show...
Prevalent electrolyte effects across a wide range of electrocatalytic reactions underscore the general importance local reaction conditions in electrical double layer (EDL). Compared to traditional EDLs, siblings feature partially charged chemisorbates that could blur our long-held views surface charge densities and differential capacitances—two interrelated quantities shaping crucial conditions. Herein, five variants density three capacitance presence are defined compared. A semiclassical...
Abstract The interaction between two Cl − ions separated by the wall of a narrow carbon nanotube has been investigated density functional theory (DFT) and DFT-based tight binding (DFTB+). direct Coulomb is screened nanotube, no matter if latter conducting or semiconducting. presence induces changes in electronic states which results an effective attraction order 0.2–0.3 eV. outside with tube covalent component, when are near there even chemical ions. In contrast to Li + reported before...
The interactions between a pair of ions across CNTs have been investigated by DFT. electrostatic field the ion is almost completely screened outside tube but an effective attraction has arisen.
Metal–water interfaces are central to many electrochemical, (electro)catalytic, and materials science processes systems. However, our current understanding of their thermodynamic properties is limited by the scarcity accurate experimental computational data procedures. In this work, quantities for metal–water interface formation computed a range FCC(111) surfaces (Pd, Pt, Au, Ag, Rh, PdAu) through extensive density functional theory based molecular dynamics two-phase entropy model. We show...
Metal–water interfaces are central to many electrochemical, (electro)catalytic, and materials science processes systems. However, our current understanding of their thermodynamic properties is limited by the scarcity accurate experimental computational data procedures. In this work, quantities for metal–water interface formation computed a range FCC(111) surfaces (Pd, Pt, Au, Ag, Rh, PdAu) through extensive density functional theory based molecular dynamics two-phase entropy model. We show...
Mixing dopants into oxide catalysts can improve the catalytic activity, as shown in dramatic boost of NH3 selective reduction (SCR) activity on vanadia upon doping by tungsten. Thus, design and optimization require a precise understanding role their influence reactions. Here, we employ first-principles calculations to study selected (Ce, Zr, Nb, Mo, W) tungsta-vanadia SCR terms dopant concentration, distribution, species. We demonstrate how affect stoichiometry catalyst thus fine-tune local...