A5001805046- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Electrocatalysts for Energy Conversion
- Catalysts for Methane Reforming
- Zeolite Catalysis and Synthesis
- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Catalysis and Hydrodesulfurization Studies
- Ammonia Synthesis and Nitrogen Reduction
- Nanomaterials for catalytic reactions
- CO2 Reduction Techniques and Catalysts
- Advanced Photocatalysis Techniques
- Carbon dioxide utilization in catalysis
- Organometallic Complex Synthesis and Catalysis
- X-ray Diffraction in Crystallography
- Asymmetric Hydrogenation and Catalysis
- Metal-Organic Frameworks: Synthesis and Applications
- Crystallization and Solubility Studies
- nanoparticles nucleation surface interactions
- Electrochemical Analysis and Applications
- Semiconductor materials and devices
- Catalysis for Biomass Conversion
- Fuel Cells and Related Materials
- Metalloenzymes and iron-sulfur proteins
- Crystallography and molecular interactions
Karlsruhe Institute of Technology
2016-2025
Institute of Catalysis and Petrochemistry
2020-2025
Karlsruhe University of Applied Sciences
2022
Fraunhofer Institute for Chemical Technology
2017-2021
Karlsruhe University of Education
2020
Weatherford College
2019
SLAC National Accelerator Laboratory
2010-2018
Interface (United States)
2011-2018
Stanford University
2012-2018
Menlo School
2015-2017
Density functional theory calculations explain copper's unique ability to convert CO2 into hydrocarbons, which may open up (photo-)electrochemical routes fuels.
One of the main stumbling blocks in developing rational design strategies for heterogeneous catalysis is that complexity catalysts impairs efforts to characterize their active sites. We show how identify crucial atomic structure motif industrial Cu/ZnO/Al(2)O(3) methanol synthesis catalyst by using a combination experimental evidence from bulk, surface-sensitive, and imaging methods collected on real high-performance catalytic systems with density functional theory calculations. The site...
Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled silico design heterogeneous catalysts a few cases. The current status field is discussed with an emphasis on role coupling theory and experiment future challenges.
Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed stepped transition-metal surfaces. We find that the energy any molecules considered scales approximately with central, C, N, O, or S atom, scaling constant depending only x. A model is proposed to understand this behavior. The developed into general framework estimating reaction energies hydrogenation dehydrogenation reactions.
Theoretical studies of the possibility forming ammonia electrochemically at ambient temperature and pressure are presented. Density functional theory calculations were used in combination with computational standard hydrogen electrode to calculate free energy profile for reduction N(2) admolecules N adatoms on several close-packed stepped transition metal surfaces contact an acidic electrolyte. Trends catalytic activity calculated a range applied potentials under assumption that activation...
The removal of trace acetylene from ethylene is performed industrially by palladium hydrogenation catalysts (often modified with silver) that avoid the to ethane. In an effort identify based on less expensive and more available metals, density functional calculations were identified relations in heats adsorption hydrocarbon molecules fragments metal surfaces. This analysis not only verified facility known but nickel-zinc alloys as alternatives. Experimental studies demonstrated these...
Abstract Methanol, an important chemical, fuel additive, and precursor for clean fuels, is produced by hydrogenation of carbon oxides over Cu‐based catalysts. Despite the technological maturity this process, understanding apparently simple reaction still incomplete with regard to mechanism active sites. Regarding latter, recent progress has shown that stepped ZnO x ‐decorated Cu surfaces are crucial performance industrial Herein, we integrate insight additional experiments into a full...
Electrochemical production of hydrogen peroxide (H2O2) from water oxidation could provide a very attractive route to locally produce chemically valuable product an abundant resource. Herein using density functional theory calculations, we predict trends in activity for towards H2O2 evolution on four different metal oxides, i.e., WO3, SnO2, TiO2 and BiVO4. The predicted trend is further confirmed by our experimental measurements. Moreover, identify that BiVO4 has the best generation amount...
We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed stepped surfaces nanoparticles metals using Density Functional Theory. Linear energy scaling relations are observed structures leading to all investigated reactions. With a suitable choice reference systems form universality class that can be approximated with one single linear relation describing entire range types nanoclusters.
Abstract The electrochemical reduction (electroreduction) of CO 2 to formic acid (HCOOH) and its competing reactions, that is, the electroreduction hydrogen evolution reaction (HER), on twenty‐seven different metal surfaces have been investigated using density functional theory (DFT) calculations. Owing a strong linear correlation between free energies COOH* H*, it seems highly unlikely HCOOH via intermediate occurs without large fraction current going HER. On other hand, selective plausible...
We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. illustrate approach calculation of catalytic rate ammonia synthesis over range transition-metal catalysts. The correlation between errors calculations is shown to play an important role reducing predicted error rates. Uncertainties depend strongly reaction conditions and catalyst material, relative rates different catalysts are considerably better...
Based on density functional theory (DFT) calculations we study the electrochemical chlorine evolution reaction rutile (110) oxide surfaces. First construct Pourbaix surface diagram for IrO(2) and RuO(2), from this find intermediates identify lowest overpotential at which all elementary steps in are downhill free energy. This condition is then used as a measure catalytic activity. Linear scaling relations between binding energies of oxygen cus-sites established MO(2) (M being Ir, Ru, Pt, Ti)....
H/D exchange experiments on a Cu/ZnO/Al2O3 catalyst have shown that methanol synthesis and RWGS display strong thermodynamic isotope effect, which is attributed to differences in the zero-point energy of hydrogenated vs. deuterated species. The effect larger for substantially increases equilibrium yield syngas. In kinetic regime CO2 hydrogenation, an inverse substitution was observed, stronger than CO formation suggesting two reactions do not share common intermediate. Similar observations...
Periodic density functional theory calculations are employed to determine the reaction energetics of formic acid decomposition on Ag, Cu, Pd, Pt, and Rh surfaces. We also extend study other transition-metal surfaces by scaling adsorption energies species with two independent descriptors: CO OH energies. A microkinetic model is then developed derive kinetics from energy parameters. By incorporating relations in model, turnover frequencies for over described as functions descriptors. The...