Anders Hellman
Showing 122 publications
Thermodynamic properties for metal oxides from first-principles
Continuous isomerisation of 2,5-dimethylfuran to 2,4-dimethylfuran over Ga-silicate
Going Beyond Silver in Ethylene Epoxidation with First-Principles Catalyst Screening
Discovery of Oxygen Carriers by Mining a First-Principle Database
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)
Nanofluidic Trapping of Faceted Colloidal Nanocrystals for Parallel Single-Particle Catalysis
To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
Solvent Effects for Methanol Electrooxidation on Gold
Selectivity of the First Two Glycerol Dehydrogenation Steps Determined Using Scaling Relationships
Light-Off in Plasmon-Mediated Photocatalysis
Desorption products during linear heating of copper zeolites with pre-adsorbed methanol
Hybrid Functional Study of the Electro-oxidation of Water on Pristine and Defective Hematite (0001)
Metal–polymer hybrid nanomaterials for plasmonic ultrafast hydrogen detection
The Influence of Inert Ions on the Reactivity of Manganese Oxides
Insight of the methanol-to-DME reaction from descriptor-based microkinetic modelling
Steps Control the Dissociation of CO2 on Cu(100)
Dipole effect on ethylene epoxidation: Influence of alkali metals and chlorine
Descriptor-based microkinetic modelling for methanol-to-DME in zeotypes
Electrooxidation of Glycerol on Gold in Acidic Medium: A Combined Experimental and DFT Study
Initial water adsorption on hematite (α -Fe<inf>2</inf>O<inf>3</inf>) (0001): A DFT + U study
Iron Oxide Films Prepared by Rapid Thermal Processing for Solar Energy Conversion
Modelling partial oxidation of methane over ZSM-5 and Mo6S8 catalysts
Dream Reaction Come True? Direct Conversion of Methane to Methanol over Cu-zeolites
First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study
Tailoring Charge Recombination in Photoelectrodes Using Oxide Nanostructures
Direct Conversion of Methane to Methanol over ZSM-5 from First-principles
Partial oxidation of methane to methanol over ZSM-5 from first-principles
Characterization of Metal-Exchanged Zeolites for Direct Conversion of Methane to Methanol (DCMM)
Using oxide nanostructures to improve photoelectrodes: A first-principles study
Electrochemical dehydrogenation of methanol and glycerol on Au(111) with DFT
Correlating flat band and onset potentials for solar water splitting on model hematite photoanodes
Trends in adsorbate induced core level shifts
Oxidation at the Subnanometer Scale
Schottky barrier formation and band bending revealed by first- principles calculations
Faceting of Rhodium(553) in Realistic Reaction Mixtures of Carbon Monoxide and Oxygen
Mechanism for Limiting Thickness of Thin Oxide Films on Aluminum
Metal-oxide sites for facile methane dissociation
The Role of Surface States in the Oxygen Evolution Reaction on Hematite
Intrinsic Ligand Effect Governing the Catalytic Activity of Pd Oxide Thin Films
Faradaic efficiency of O-2 evolution on metal nanoparticle sensitized hematite photoanodes
Analysis of Porphyrines as Catalysts for Electrochemical Reduction of O-2 and Oxidation of H2O
Photoelectrochemical Hydrogen Production on alpha-Fe2O3 (0001): Insights from Theory and Experiments
Ammonia Synthesis: State of the Bellwether Reaction
Hematite, a promising photoelectrochemical material
Efficient hydrogenation over single-site bimetallic RuSn clusters
Structure-activity relationship for HC-SCR over Ag/Al2O3 with cyclic and aromatic reductants
Methane oxidation over Pd and Pt studied by DFT and kinetic modeling
A detailed investigation of the active phase of palladium during methane oxidation
HC-assisted NOx reduction on Agn/Al2O3: a density functional theory study
Simulated Photoemission Spectra of Hydroxylated MgO(100) at Elevated Temperatures
The active site on PdO for methane dissociation
Low temperature CO oxidation on supported ultrathin MgO films
First-principles insights of the active phase during catalytic reactions
New chemistry on metal supported nanometer-thin oxides
Low-temperature methane oxidation over single crystal Pd(100)
Methane activation on palladium(-oxide)
Mechanism for reversed photoemission core-level shifts of oxidized Ag
The Active Phase of Palladium during Methane Oxidation
Low Temperature CO Oxidation over Supported Ultrathin MgO Films
Oxidation and reduction of Pd(100) and aerosol-deposited Pd nanoparticles
Carbonate formation on p(4 x 4)-O/Ag(111)
Combining DRIFT and DFT to characterize NOx species on Ag/α-Al2O3
First-principles study of photoinduced water-splitting of Fe2O3
First-Principles Study of Photoinduced Water-Splitting on Fe2O3
Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing?
Oxidation of Small Silver Clusters: A Density Functional Theory Study
First-principles studies of NOx chemistry on Agn/Al2O3
Low temperature CO oxidation over supported ultrathin MgO films
Experimental and theoretical characterization of NOx species on Ag/alpha-Al2O3
Electron Transfer and Nonadiabaticity
Characterisation of NOx species on Ag/α-Al2O3 using DFT and DRIFT
Activation of Al2O3 by a Long-Ranged Chemical Bond Mechanism
NO2 dissociation on Ag(111) revisited by theory
Microkinetic modelling with global thermodynamic consistency
Chapter 10 Electron Transfer and Nonadiabaticity
Phase Characterisation of Ag/α-Al2O3 using NO2 as probe molecule
Structural, Energetic, and Vibrational Properties of NOx Adsorption on Agn, n = 1-8
Including lateral interactions into microkinetic models of catalytic reactions
Theoretical characterization of NOx species on Ag/Al2O3
Non-adiabatic Effects in Initial Sticking
Trends in sticking and adsorption of diatomic molecules on the Al(111) surface
Dipole active rotations of physisorbed H2 and D
Potential-energy surfaces for excited states in extended systems
Initial sticking of O2 modeled by nonadiabatic charge transfer
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Showing 14 research projects
Mixed-up metals for chemical-looping combustion
New methods for oxygen carrier development
The Competence Centre for Catalysis, KCK
Understanding catalyst ignition at the fundamental level
Vågfunktionsberäkningar relevanta för hetrogen katalys med hjälp av inbäddningspotentialer
Improved Water Quality made simple by Self-cleaning Membranes
Competence Centre for Catalysis
Time-resolved in situ methods for design of catalytic sites within sustainable chemistry
Competence Centre for Catalysis
Catalysts for demanding environments
Competence Centre for Catalysis