A5024780336- Electrochemical Analysis and Applications
- Electrocatalysts for Energy Conversion
- Molecular Junctions and Nanostructures
- Spectroscopy and Quantum Chemical Studies
- Analytical Chemistry and Sensors
- Advanced Chemical Physics Studies
- Graphene research and applications
- Photochemistry and Electron Transfer Studies
- Catalytic Processes in Materials Science
- Advanced battery technologies research
- Advancements in Battery Materials
- Surface and Thin Film Phenomena
- Quantum Dots Synthesis And Properties
- Fuel Cells and Related Materials
- Surface Chemistry and Catalysis
- Electrochemical sensors and biosensors
- Machine Learning in Materials Science
- CO2 Reduction Techniques and Catalysts
- Carbon Nanotubes in Composites
- Advanced Battery Materials and Technologies
- Conducting polymers and applications
- Gas Sensing Nanomaterials and Sensors
- Nanopore and Nanochannel Transport Studies
- Force Microscopy Techniques and Applications
- nanoparticles nucleation surface interactions
Dow Chemical (United States)
2024-2025
Universität Ulm
2015-2024
Universidad Nacional de Córdoba
2012-2021
Consejo Nacional de Investigaciones Científicas y Técnicas
2012-2021
Robert Bosch (Germany)
2021
Hefei National Center for Physical Sciences at Nanoscale
2021
University of Science and Technology of China
2021
Michigan State University
2018
Centro Científico Tecnológico - San Juan
2018
Sociedade Brasileira de Educação Matemática
2017
Sabatier's principle suggests, that for hydrogen evolution a plot of the rate constant versus adsorption energy should result in volcano, and several such plots have been presented literature. A thorough examination data shows, there is no volcano once oxide-covered metals are left out. We examine factors govern reaction light our own theory conclude, only one determine rate. With exception nickel cobalt, does not decrease highly exothermic as predicted, because passes through more suitable...
Density functional theory (DFT) by itself is insufficient to model electrochemical reactions, because the interface too large, and there no satisfactory way incorporate electrode potential. In our group we have developed a of electrocatalysis, which combines DFT with for electron transfer, thereby avoids these difficulties. Our explains how metal d band situated near Fermi level can lower energy activation charge transfer reaction. An explicit application hydrogen evolution reaction gives...
We show how a theory for electrocatalysis developed in our group can be combined with density-functional order to obtain free-energy surfaces electrochemical reactions. The is applied the first step hydrogen evolution reaction, which proton transfer from an electrolyte solution metal electrode. Explicit calculations have been performed five metals: Pt, Au, Ag, Cu, and Cd. In accord experimental findings we find high activation energy Cd, medium values coin metals, on Pt occurs little...
The two faces of gold: reduction oxygen on gold electrodes in alkaline solutions has been investigated theoretically. most favorable reaction leads directly to adsorbed O2−, but the activation energy for a two-step pathway, which first step is an outer-sphere electron transfer give solvated only slightly higher. d-band catalysis, dominates acid media, plays no role. reason why slow media also explained.
The bonding of propanethiol molecules on a Au(111) surface is investigated using period DFT calculations within the framework our model for chemical bond breaking that was recently proposed. S−H and Au−S formation are analyzed through evolution density states. energetics confirms complexity reaction emerging from interthiol chain interaction. self-assembled monolayer explained two-step mechanism, formation. production H2 found to be more favorable than Au−H species. antibonding electronic...
Abstract We investigate hydrogen evolution on plain and nanostructured electrodes with a theory developed by us. On involving transition metals the most strongly adsorbed is often only spectator, while reaction proceeds via weakly species. For Pt(111) isotherms for both species are calculated. explain why nanostructure consisting of monolayer Pd Au(111) good catalysts, predict that Rh/Au(111) should be even better. Our calculations fair number in agreement experiment.
The mechanism of CO and HCOOH electrooxidation in an acidic solution on carbon-supported Au–Pd core–shell nanoparticles was investigated by differential electrochemical mass spectrometry situ Fourier transform infrared (FTIR) spectroscopy. Analysis performed nanostructures with 1.3 ± 0.1 nm (CS1) 9.9 1.1 (CS10) Pd shells provides compelling evidence that the adsorbed (COads) oxidation is affected structural electronic effects introduced Au cores. In case CS10, a band associated OH species...
Abstract Much theoretical effort has been spent on the causes of dendrite formation in lithium metal batteries, but a decisive factor overlooked: Lithium is deposited an electrode which carries sizable negative charge, and this charge not distributed homogeneously surface. We show by explicit model calculations that excess accumulates small protrusions creates strong electric field, attracts Li + ions induces further growth tip finally dendrites. Even consisting few atoms will carry tenth...
Hydrogen desorption from Au(111) at a constant electrode charge has been studied by DFT-based tight binding theory (DFTB). Free energy curves have obtained molecular dynamics with umbrella sampling. The activation increases linearly the applied negative and decreases temperature, so that Butler-Volmer law does not hold in its strict form. is determined reorganization of accepting water molecule surroundings, which becomes more facile temperature. A separation free into chemical part an...
Catalytic effects: A new model explains the catalytic effect of metal d-bands on electrochemical reactions. Interactions with narrow lead to changes in local density states reactant which significantly reduce activation barriers. The gives some justification recent suggestions that center d-band is a key factor for electrocatalysis.
Understanding fuel cell catalysis: The electrochemical oxidation of hydrogen to two protons involves a major reorganization the solvent. reaction can be catalyzed by electrodes that have d band near Fermi level interacting strongly with (see potential surface for H2 on platinum). Supporting information this article is available WWW under http://www.wiley-vch.de/contents/jc_2002/2007/z702338_s.pdf or from author. Please note: publisher not responsible content functionality any supporting...
Silicones have excellent material properties and are used extensively in many applications, ranging from adhesives lubricants to electrical insulation. To ensure strong adhesion of silicone a wide variety substrates, silane-based promotors typically blended into the adhesive formulation. However, little is known at molecular level about true silane promotion mechanism, which limits ability develop even more effective promoters. understand mechanism molecules level, this study has sum...
A perfect match: Silver deposition is one of the fastest electrochemical reactions, even though Ag+ ion loses more than 5 eV solvation energy in process. This phenomenon, an example enigma metal deposition, was investigated by a combination MD simulations, DFT, and specially developed theory. At surface, experiences strong interaction with sp band silver, which catalyzes reaction. The international Ampere, accepted unit current until 1948, defined as that unvarying would deposit 0.001118000...
Covalent bonding is one of the most robust forms intramolecular interaction between adhesives and substrates. In contrast to noncovalent interactions, covalent bonds can significantly enhance both interfacial strength durability. To utilize advantages bonding, specific chemical reactions are designed occur at interfaces. However, difficult probe in situ, particularly buried interfaces found well-bonded adhesive joints. this work, sum frequency generational (SFG) vibrational spectroscopy was...