Henrik Grönbeck
I am working within Computational catalysis and surface science. The work includes studies of materials and surface properties together with reactions on surfaces of nanometer sized clusters and extended surfaces. The major part of the work is done at atomistic level using the Density Functional Theory to describe quantum mechanical effects. Connections to experimental observations are done through theoretical spectroscopy were we calculate spectroscopic signatures and micro-kinetic modeling for reaction kinetics. By use of micro-kinetic modeling we can translate atomistic phenomena such as reaction barriers to catalytic activity which can be compared to measured conversion rates.
Showing 235 publications
Spontaneous Charge Separation at the Metal-Water Interface
Interpretation of H
Hydrogen Adsorption on Pd–In Intermetallic Surfaces
Simplified Kinetic Model for NH3‑SCR Over Cu‑CHA Based on First‑Principles Calculations
Mechanism for SO2 poisoning of Cu-CHA during low temperature NH3-SCR
Site Communication in Direct Formation of H
Multiscale modeling reveals aluminum nitride as an efficient propane dehydrogenation catalyst
Ensemble Effects in Adsorbate-Adsorbate Interactions in Microkinetic Modeling
Support-facet-dependent morphology of small Pt particles on ceria
Effect of Different In
Interface Reactions Dominate Low-Temperature CO Oxidation Activity over Pt/CeO
Tunable Ti3+-Mediated Charge Carrier Dynamics of Atomic Layer Deposition-Grown Amorphous TiO
Surface steps dominate the water formation on Pd(111) surfaces
Can oxygen vacancies in ceria surfaces be measured by O1s photoemission spectroscopy?
Multiple Roles of Alkanethiolate-Ligands in Direct Formation of H
In situ DRIFT studies on N2O formation over Cu-functionalized zeolites during ammonia-SCR
Coexisting multi-states in catalytic hydrogen oxidation on rhodium
Role of hydroxylation for the atomic structure of a non-polar vicinal zinc oxide
A First-Principles-Based Microkinetic Study of CO
Single-Particle Catalysis: Revealing Intraparticle Pacemakers in Catalytic H
On the signatures of oxygen vacancies in O1s core level shifts
On the Reaction Mechanism of Direct H
The Role of H+- and Cu+-Sites for N2O Formation during NH3-SCR over Cu-CHA
Sensitivity of Monte Carlo Simulations to Linear Scaling Relations
Hydrogen adsorption on In2O3(111) and In2O3(110)
A Complete Multisite Reaction Mechanism for Low-Temperature NH3-SCR over Cu-CHA
Structure of two-dimensional Fe3O4
Structure-Dependent Strain Effects
Stability, magnetic order, and electronic properties of ultrathin Fe3O4 nanosheets
Perspectives on Computational Catalysis for Metal Nanoparticles
Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters
A comparative test of different density functionals for calculations of NH3-SCR over Cu-Chabazite
Revealing Carbon Phenomena at Palladium Nanoparticles by Analyzing the Work Function
Interpretation of NH 3 -TPD Profiles from Cu-CHA Using First-Principles Calculations
A dimer path for CO dissociation on PtSn
Strain affects CO oxidation on metallic nanoparticles non-linearly
Multiscale reactor modelling of total pressure effects on complete methane oxidation over Pd/Al2O3
CO2 adsorption on hydroxylated In2O3(110)
Selective Acetylene Hydrogenation over Single-Atom Alloy Nanoparticles by Kinetic Monte Carlo
Tight-Binding Approximation-Enhanced Global Optimization
Se-C Cleavage of Hexane Selenol at Steps on Au(111)
Thin water films and particle morphology evolution in nanocrystalline MgO
The Influence of Inert Ions on the Reactivity of Manganese Oxides
The Site‐Assembly Determines Catalytic Activity of Nanoparticles
Fuel Cell Measurements with Cathode Catalysts of Sputtered Pt3Y Thin Films
Influence of atomic site-specific strain on catalytic activity of supported nanoparticles
Activation of oxygen on (NH3–Cu–NH3)+ in NH3-SCR over Cu-CHA
Effect of Al-distribution on oxygen activation over Cu-CHA
Steps Control the Dissociation of CO2 on Cu(100)
Oxygen step-response experiments for methane oxidation over Pd/Al2O3: An in situ XAFS study
Understanding the Intrinsic Surface Reactivity of Single-Layer and Multilayer PdO(101) on Pd(100)
Visualizing catalyst heterogeneity by a multifrequencial oscillating reaction
MonteCoffee: A programmable kinetic Monte Carlo framework
Electrooxidation of Glycerol on Gold in Acidic Medium: A Combined Experimental and DFT Study
Monte Carlo Potential Energy Sampling for Molecular Entropy in Zeolites
Adsorption of NO on Fe3O4(111)
CO Oxidation at SnO2/Pt3Sn(111) Interfaces
Mobility of copper in zeolite-based SCR catalysts
Strain Dependent Light-off Temperature in Catalysis Revealed by Planar Laser-Induced Fluorescence
Cluster Size Effects in Ethylene Hydrogenation over Palladium
Copper mobility in zeolite-based SCR catalysts
First Principles Calculations of Palladium Nanoparticle XANES Spectra
2D-3D structural transition in sub-nanometer Pt-N clusters supported on CeO2(111)
Catalysis at the Rim: A Mechanism for Low Temperature CO Oxidation over Pt3Sn
Fe Oxides on Ag Surfaces: Structure and Reactivity
Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling
Connection between macroscopic kinetic measurables and the degree of rate control
Dissociative adsorption of CO2 on Cu(100)
Correspondence: On the bonding in ligand-protected gold clusters
Methyl crotonate hydrogenation over Pt: Effects of support and metal dispersion
Pt Nanoparticle Sintering and Redispersion on a Heterogeneous Nanostructured Support
Mechanism for Solid-State Ion-Exchange of Cu+ into Zeolites
PtY thin films as highly active catalysts for oxygen reduction reaction
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold
Structural and Energetic Trends of Ethylene Hydrogenation over Transition Metal Surfaces
First-Principles Microkinetic Modeling of Methane Oxidation over Pd(100) and Pd(111)
TiOx thin films grown on Pd(100) and Pd(111) by chemical vapor deposition
Tuning the Reactivity of Ultrathin Oxides: NO Adsorption on Monolayer FeO(111)
Kinetic Regimes in Ethylene Hydrogenation over Transition-Metal Surfaces
Partial oxidation of methane to methanol over ZSM-5 from first-principles
Reversed Hysteresis during CO Oxidation over Pd75Ag25(100)
Chemical properties of metal oxide films
Hydrogenation and oxidation over palladium clusters and surfaces
Importance of attractive pair interactions in reactions on metal oxide surfaces
Stress relaxation and catalysis
Size Effects in MgO Cube Dissolution
Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling
Interpretation of palladium XANES spectra from first-principles calculations
Selectivity and kinetics of methyl crotonate hydrogenation over Pt/Al2O3
Trends in adsorbate induced core level shifts
Oxidation at the Subnanometer Scale
Tunability of NOx stotage and release for different perovskite type catalysts
Chemistry of supported palladium nanoparticles during methane oxidation
NOx Adsorption on ATiO(3)(001) Perovskite Surfaces
Combining electrochemical and in-situ optical characterization of Pt and its alloys
Transient Bimodal Particle Size Distributions during Pt Sintering on Alumina and Silica
Catalytic hydrogenation of C=C and C=O in unsaturated fatty acid methyl esters
Mechanism for Limiting Thickness of Thin Oxide Films on Aluminum
Metal-oxide sites for facile methane dissociation
CO Adsorption on Clean and Oxidized Pd(111)
Anchoring of Pt and PtRu to carbon nanofibers studied by density functional theory calculations
Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules
High-Coverage Oxygen-Induced Surface Structures on Ag(111)
Toward a Silver-Alumina Model System for NOx Reduction Catalysis
Intrinsic Ligand Effect Governing the Catalytic Activity of Pd Oxide Thin Films
Analysis of Porphyrines as Catalysts for Electrochemical Reduction of O-2 and Oxidation of H2O
Water desorption from nanostructured graphite surfaces
Facile NOx interconversion over preoxidized Ag(111)
Efficient hydrogenation over single-site bimetallic RuSn clusters
Generation and oxidation of aerosol deposited PdAg nanoparticles
Methane oxidation over Pd supported on ceria–alumina under rich/lean cycling conditions
Methane oxidation over Pd and Pt studied by DFT and kinetic modeling
Dissociative Adsorption of Hydrogen on PdO(101) Studied by HRCLS and DFT
Simulated Photoemission Spectra of Hydroxylated MgO(100) at Elevated Temperatures
Methane oxidation over Pd supported on ceria-alumina
The active phase of palladium during methane oxidation
The bonding in thiolate protected gold nanoparticles from Au4f photoemission core level shifts
Implications of reduced system size on chemical properties
Unravelling the surface state of Pd during methane oxidation
Low-temperature methane oxidation over single crystal Pd(100)
Mechanism for reversed photoemission core-level shifts of oxidized Ag
The Active Phase of Palladium during Methane Oxidation
Methane oxidation over Pd supported on ceria-alumina
Photo- and thermal desorption of water from ice covered carbon nanostructures
Effect of lattice strain on hydrogen diffusion in Pd: A density functional theory study
The Al50Cp*(12) Cluster - A 138-Electron Closed Shell (L=6) Superatom
CO Oxidation on Technological Pd-Al2O3 Catalysts: Oxidation State and Activity
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
Evidence of superatom electronic shells in ligand-stabilized aluminum clusters
Studying hydrogen storage properties of metal nanoparticles using nanoplasmonic sensing
Exceptionally Active Single-Site Nanocluster Multifunctional Catalysts for Cascade Reactions
Photoemission core-level shifts reveal the thiolate-Au(111) interface
Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters
Thiolate-Protected Au-25 Superatoms as Building Blocks: Dimers and Crystals
The structure of self-assembled thiols on gold surfaces
Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing?
Structural and electronic properties of mono- and bimetallic ligand stabilized clusters
Oxidation of Small Silver Clusters: A Density Functional Theory Study
Structure and bonding in the ubiquitous icosahedral metallic gold cluster Au144(SR)60
Regenerable sulphur traps: SOx storage and release kinetics
First-principles studies of NOx chemistry on Agn/Al2O3
SOx storage and release kinetics for ceria-supported Pt
Characterization of iron-carbonyl-protected gold clusters
Low temperature CO oxidation over supported ultrathin MgO films
Experimental and theoretical characterization of NOx species on Ag/alpha-Al2O3
Regenerable ceria-based SOx traps for sulfur removal in lean exhausts
Gold-Thiolate Complexes Form a Unique c (4x2) Structure on Au(111)
Characterisation of NOx species on Ag/α-Al2O3 using DFT and DRIFT
Ab initio molecular dynamics calculations of H2O on BaO(001)
Methane oxidation over Pt/Al2O3 – a transient in situ XANES study
A time-resolved in situ XANES study of transient methane oxidation over alumina supported platinum
Nickel self-diffusion in presence of ammonia and hydrogen: A density functional theory study
A unified view of ligand-protected gold clusters as superatom complexes
Activation of Al2O3 by a Long-Ranged Chemical Bond Mechanism
NO2 dissociation on Ag(111) revisited by theory
Microkinetic modelling with global thermodynamic consistency
On the Structure of Thiolate-Protected Au25
Identifying surface species by vibrational spectroscopy: Bridging monodentate nitrates
Synthesis, characterization, electronic structure and catalytic performance
Phase Characterisation of Ag/α-Al2O3 using NO2 as probe molecule
Polymerization at the alkylthiolate-Au(111) interface
Vibrational analysis of H2 and NH3 adsorption on Pt/SiO2 and Ir/SiO2 model sensors
Structural, Energetic, and Vibrational Properties of NOx Adsorption on Agn, n = 1-8
The transformation of BaCO3 to BaO as an initial step in NOx storage on Pt/Ba/Al2O3 catalysts
Theoretical characterization of NOx species on Ag/Al2O3
Structural and electronic properties of a trimetallic nanoparticle catalyst: Ru5PtSn
Vibrational analysis of H2 and NH3 adsorption on Pt/SiO2 and Ir/SiO2 model sensors
Mechanism for NO2 charging on metal supported MgO
Divide and protect: capping gold nanoclusters with molecular gold-thiolate rings
Fundamental aspects of NOx adsorption on BaO
Effects on the metal in the adsorption of NO2 on platinum supported BaO films
Theoretical characterization of cyclic thiolated gold clusters
The nature of NOx species on BaO(100): An ab initio molecular dynamics study
Comparison of the bonding in Au8 and Cu8: A density functional theory study
Vibrational Analysis of H2 and D2 Adsorption on Pt/SiO2
Toward a Realistic Description of NOxStorage in BaO: The Aspect of BaCO3
NOx storage on BaO: theory and experiment
Surface properties of alkaline earth metal oxides
CO bonded platinum: effects of semi-core polarization
Vibrational study of ammonia adsorption on Pt/SiO2
First principles studies of metal-oxide surfaces
Characterization of NOx species adsorbed on BaO: Experiment and theory
Pt and Pt2 on MgO(100) and BaO(100): Structure, Bonding and Chemical Properties
CO-induced modification of the metal/MgO(100) interaction
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Showing 19 research projects
Reducing N2O emissions during NH3-SCR over Cu-exchanged zeolites
The Competence Centre for Catalysis, KCK
Catalytic activity from first principles
In situ högenergetisk röntgendiffraktion från elektrokemiska material
Competence Centre for Catalysis
En teoretisk studie av reaktivitet samt dynamik på ytor
Time-resolved in situ methods for design of catalytic sites within sustainable chemistry
Framtagande av science cases för e-infrastruktur i Sverige (utredningsuppdrag)
Unravelling catalytically active sites with X-ray absorption spectroscopy
Competence Centre for Catalysis
Catalysts for demanding environments
Studies of the detection mechanism of FET gas sensors
Energy efficient reduction of exhaust emissions from vehicles: E4 Mistra
Competence Centre for Catalysis
Studies of the detection mechanism of MISiCFET gas sensors