A5055238911- Electrocatalysts for Energy Conversion
- Catalytic Processes in Materials Science
- Advanced Chemical Physics Studies
- Ammonia Synthesis and Nitrogen Reduction
- nanoparticles nucleation surface interactions
- Machine Learning in Materials Science
- Catalysis and Oxidation Reactions
- Electrochemical Analysis and Applications
- Fuel Cells and Related Materials
- CO2 Reduction Techniques and Catalysts
- Molecular Junctions and Nanostructures
- Catalysts for Methane Reforming
- Hydrogen Storage and Materials
- Catalysis and Hydrodesulfurization Studies
- Advanced Photocatalysis Techniques
- Surface and Thin Film Phenomena
- Advanced battery technologies research
- Nanomaterials for catalytic reactions
- Quantum, superfluid, helium dynamics
- Spectroscopy and Quantum Chemical Studies
- Ionic liquids properties and applications
- Chemical and Physical Properties of Materials
- Electronic and Structural Properties of Oxides
- Semiconductor materials and devices
- Graphene research and applications
Technical University of Denmark
2013-2025
Stanford University
2012-2021
Interface (United States)
2012-2021
SLAC National Accelerator Laboratory
2012-2021
Danish Geotechnical Society
2020-2021
Franciscan University of Steubenville
2016-2020
Stanford Medicine
2014-2020
University of California, San Diego
2020
Toyota Research Institute
2020
Stanford Synchrotron Radiation Lightsource
2011-2019
We present a method for calculating the stability of reaction intermediates electrochemical processes on basis electronic structure calculations. used that in combination with detailed density functional calculations to develop description free-energy landscape oxygen reduction over Pt(111) as function applied bias. This allowed us identify origin overpotential found this reaction. Adsorbed and hydroxyl are be very stable at potentials close equilibrium, calculated rate constant activated...
A simple formulation of a generalized gradient approximation for the exchange and correlation energy electrons has been proposed by Perdew, Burke, Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865 (1996)]. Subsequently Zhang Yang 80, 890 (1998)] have shown that slight revision PBE functional systematically improves atomization energies large database small molecules. In present work, we show (revPBE) also chemisorption energetics atoms molecules on transition-metal surfaces. Our test systems...
A density functional theory database of hydrogen chemisorption energies on close packed surfaces a number transition and noble metals is presented. The bond are used to understand the trends in exchange current for evolution. volcano curve obtained when measured currents plotted as function calculated adsorption simple kinetic model developed origin volcano. also consistent with Pt being most efficient electrocatalyst © 2005 Electrochemical Society. All rights reserved.
Abstract Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on basis a large database HO* and HOO* adsorption energies oxide surfaces. The theoretical overpotential was calculated by applying standard density functional theory combination with computational hydrogen electrode (SHE) model. We showed that discovery universal scaling relation between vs HO*, it is possible to analyze free energy diagrams all oxides general way. This gave rise an volcano...
The electrochemical hydrogen evolution reaction is catalyzed most effectively by the Pt group metals. As H2 considered as a future energy carrier, need for these catalysts will increase and alternatives to scarce expensive be needed. We analyze ability of different metal surfaces enzymes nitrogenase hydrogenase catalyze find necessary criterion high catalytic activity. that binding free atomic catalyst close zero. enables us search new catalysts, inspired active site, we MoS2 nanoparticles...
Density functional theory calculations explain copper's unique ability to convert CO2 into hydrocarbons, which may open up (photo-)electrochemical routes fuels.
Highly active catalysts for the oxygen evolution reaction (OER) are required development of photoelectrochemical devices that generate hydrogen efficiently from water using solar energy. Here, we identify origin a 500-fold OER activity enhancement can be achieved with mixed (Ni,Fe)oxyhydroxides (Ni1–xFexOOH) over their pure Ni and Fe parent compounds, resulting in one most currently known alkaline electrolyte. Operando X-ray absorption spectroscopy (XAS) high energy resolution fluorescence...
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...
Self-consistent density functional calculations for the adsorption of O and CO, dissociation CO on strained unstrained Ru(0001) surfaces are used to show how metal have chemical properties that significantly different from those surfaces. Surface reactivity increases with lattice expansion, following a concurrent up-shift $d$ states. Consequences catalytic activity thin overlayers discussed.
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation density-functional theory (DFT) simplifies many-body problem significantly, one is still confronted with several numerical challenges. In this article we present projector augmented-wave (PAW) method as implemented GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation electronic...
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.
Going platinum: The theoretical description of electrocatalytic phenomena is extremely challenging. A simple, density functional theory based model has been developed that able to give a semiquantitative the reaction kinetics for oxygen reduction on several platinum binary alloys, Pt3M (see graph).
Oxygen electrochemistry plays a key role in renewable energy technologies such as fuel cells and electrolyzers, but the slow kinetics of oxygen evolution reaction (OER) limit performance commercialization devices. Here we report an iridium oxide/strontium oxide (IrO x /SrIrO 3 ) catalyst formed during electrochemical testing by strontium leaching from surface layers thin films SrIrO . This has demonstrated specific activity at 10 milliamps per square centimeter (OER current normalized to...