A5024100767- Advanced Chemical Physics Studies
- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Nuclear Materials and Properties
- Physics of Superconductivity and Magnetism
- Building materials and conservation
- Advanced Condensed Matter Physics
- Molecular Junctions and Nanostructures
- Inorganic Fluorides and Related Compounds
- Spectroscopy and Quantum Chemical Studies
- Electrocatalysts for Energy Conversion
- Concrete and Cement Materials Research
- Radioactive element chemistry and processing
- Atomic and Molecular Physics
- Electrochemical Analysis and Applications
- Luminescence Properties of Advanced Materials
- Iron-based superconductors research
- Industrial Gas Emission Control
- High-Temperature Coating Behaviors
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Physical and Chemical Molecular Interactions
- Free Radicals and Antioxidants
- Graphene research and applications
- Rare-earth and actinide compounds
- Advanced battery technologies research
Chalmers University of Technology
2015-2024
Rutherford Appleton Laboratory
2007-2008
European Spallation Source
2008
Lund University
2008
University of Gothenburg
1993-2008
Karlsruhe Institute of Technology
2008
École Normale Supérieure de Lyon
2007
University of Antwerp
2007
Laboratoire de Sciences de la Terre
2007
University of Liverpool
2006
A novel strategy to direct the oxygen reduction reaction preferentially produce H2O2 is formulated and evaluated. The approach combines inertness of Au nanoparticles toward oxidation, with improved O2 sticking probability isolated transition metal "guest" atoms embedded in "host". DFT modeling was employed screen for best alloy candidates. Modeling indicates that alloying Pd, Pt, or Rh placed within surface should enhance production relative pure Au. Consequently, Au1–xPdx nanoalloys...
Atomic chemisorption of hydrogen and oxygen on Cu(100) has been studied using up to 25 copper atoms as a model the surface. The computational procedure used involves reduction metal one-electron systems extensive configuration-interaction calculations adsorbate cluster-adsorbate bonds. support fourfold hollow site preferred for oxygen, with barrier-to-surface migration kcal/mol. calculated energies both 51 90 kcal/mol, respectively, are in good agreement experimental estimates (56 kcal/mol...
The electrochemistry of hydrous iridium oxide films (HIROF) is revisited. Cyclic voltammograms HIROFs display two reversible redox couples commonly assigned to the Ir(III)/Ir(IV) and Ir(IV)/Ir(V) transitions, respectively. However, compared first, second couple has significantly less charge associated with it. This effect interpreted as partial oxidation Ir(IV) limited by nearest neighbor repulsion resulting Ir(V) sites. Thus, process divided into steps: one preceding overlapping oxygen...
NO2 adsorption at a BaO(100) surface is investigated by means of spin polarized GGA density functional theory. A periodic supercell procedure employed, and two redox reaction channels are mapped out, involving chemisorbed molecules per supercell. The chemisorption studied in subsequent steps. paths initiated the form nitrite over Ba2+ site. This generates an electron hole among surrounding oxygen atoms. path branching occurs as second either (a) acts oxidant, forming nitrite−peroxide pair...
Ruthenium-based oxides with rutile structure were examined regarding their properties in electrocatalytic ethene oxidation acid media. A possible promoting effect of chloride ions toward oxirane formation was explored. Online differential electrochemical mass spectrometry combined polarization techniques used to monitor the potential dependence organic products resulting from as well reaction solution decomposition products. Quantum chemical modeling by means density functional theory...
A complete water oxidation and oxygen evolution reaction (OER) cycle is monitored by means of density functional theory (DFT). biomimetic model catalyst, comprising a μ-OH bridged Mn(III-V) dimer truncated acetylacetonate ligand analogs hydroxides employed. The divided into four electrochemical hydrogen abstraction steps followed series chemical steps. former employ the tyrosine/tyrosyl redox couple acting as electron proton sink, thus determining reference potential. Stripping from leads to...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTElectronic and geometric structure of the copper (Cun) cluster anions (n .ltoreq. 10)Hans. Aakeby, Itai. Panas, Lars G. M. Pettersson, Per. Siegbahn, Ulf. WahlgrenCite this: J. Phys. Chem. 1990, 94, 14, 5471–5477Publication Date (Print):July 1, 1990Publication History Published online1 May 2002Published inissue 1 July 1990https://pubs.acs.org/doi/10.1021/j100377a010https://doi.org/10.1021/j100377a010research-articleACS PublicationsRequest reuse...
The oxidation of small silver clusters (Agn, n ≤ 9) was investigated through electronic structure calculations based on density functional theory. adsorption energies molecular and dissociated show a pronounced odd/even alternation, with lower calculated for even-sized clusters. Molecular is favored 5, whereas dissociation preferred the larger sizes. oxygen adsorbed in atop (Ag, Ag2, Ag6, Ag8) or bridge (Ag3, Ag4, Ag5, Ag7, Ag9) configurations, atomic preferably 3-fold hollow positions....
Charged NOx species (x = 1,2,3) formed upon adsorption of NO2 on BaO are characterized by diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy and theoretical vibrational analysis using the density functional theory (DFT). Experiments at 30 °C reveal nitrite formation. At T > 250 °C, shifts associated with formation nitrates observed, indicating an interconversion oxygen atoms among adsorbates. The study includes single pairwise (BaO)9 clusters. As has been reported previously...
A systematic study of the redox properties six parent quinones has been carried out using quantum chemistry methods. The reduction ortho (o-) and para (p-) isomers benzoquinone naphthoquinone, 9,10- anthraquinone 9,10-phenantrenequinone to corresponding hydroquinones semiquinone radicals was investigated at B3LYP/6-311+G(d,p) level theory. Thermodynamic functions in gas-phase were calculated for all reactions. Gibbs energies reaction standard potentials water reductions determined IEF−PCM...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTComparison of the binding carbon, nitrogen, and oxygen atoms to single nickel surfacesItai Panas, Josef Schule, Ulf Brandemark, Per Siegbahn, WahlgrenCite this: J. Phys. Chem. 1988, 92, 11, 3079–3086Publication Date (Print):June 1, 1988Publication History Published online1 May 2002Published inissue 1 June 1988https://pubs.acs.org/doi/10.1021/j100322a015https://doi.org/10.1021/j100322a015research-articleACS PublicationsRequest reuse...
Alloying of metals offers great opportunities for directing reactivity catalytic reactions. For nanoalloys, this is critically dependent on near-surface composition, which determined by the segregation energies alloy components. Here Au–Pd surface composition and distribution Pd within a Au0.7Pd0.3 nanoalloy were investigated monitoring electrocatalytic behavior oxygen reduction reaction used as sensitive ensemble probe. A time-dependent selectivity toward formation H2O2 main product has...