Henrik Grönbeck

2024

Spontaneous Charge Separation at the Metal-Water Interface

2024

Kinetic Monte Carlo Simulations of Low-Temperature NH<inf>3</inf>-SCR over Cu-Exchanged Chabazite

2024

Dynamics of Dilute Nanoalloy Catalysts

2024

Investigating the Composition of the Metal Dimer Site in Chabazite for Direct Methane-to-Methanol Conversion

2024

Effect of SO₂ and SO₃ Exposure to Cu-CHA on Surface Nitrate and N₂O Formation for NH₃-SCR

2024

Scaling-Relation Kinetic Monte Carlo Simulations for CO Oxidation over Dilute Pt@Au Alloys

2024

Range-separated hybrid van der Waals density functionals to describe Cu<inf>2</inf>O<inf>2</inf>-complexes

2024

Interpretation of H<inf>2</inf>-TPR from Cu-CHA Using First-Principles Calculations

2024

Microkinetic Model Fitted with a Genetic Algorithm to Experimental XPS Coverages at High Pressure-CO Hydrogenation on Rh(111)

2024

The [(NH<inf>3</inf>)<inf>4</inf>Cu<inf>2</inf>O<inf>2</inf>]²⁺-Peroxo Complex as the Key Intermediate for NH<inf>3</inf>-SCR Activity and Deactivation of Cu-CHA Catalysts.

2024

Mechanism for Cu-enhanced hydrothermal stability of Cu-CHA for NH<inf>3</inf>-SCR

2024

High-Temperature Reaction Mechanism of NH<inf>3</inf>-SCR over Cu-CHA: One or Two Copper Ions?

2023

Hydrogen Adsorption on Pd–In Intermetallic Surfaces

2023

Simplified Kinetic Model for NH3‑SCR Over Cu‑CHA Based on First‑Principles Calculations

2023

Mechanism for SO2 poisoning of Cu-CHA during low temperature NH3-SCR

2023

Site Communication in Direct Formation of H<inf>2</inf>O<inf>2</inf> over Single-Atom Pd@Au Nanoparticles

Multiscale modeling reveals aluminum nitride as an efficient propane dehydrogenation catalyst

2023

Ensemble Effects in Adsorbate-Adsorbate Interactions in Microkinetic Modeling

First-principles microkinetic modeling of partial methane oxidation over graphene-stabilized single-atom Fe-catalysts

2023

Support-facet-dependent morphology of small Pt particles on ceria

2023

Fundamental insight into enhanced activity of Pd/CeO<inf>2</inf> thin films in hydrogen oxidation reaction in alkaline media

2023

Effect of Different In<inf>2</inf>O<inf>3</inf>(111) Surface Terminations on CO<inf>2</inf> Adsorption

2022

Probing the role of grain boundaries in single Cu nanoparticle oxidation by in situ plasmonic scattering

2022

Interface Reactions Dominate Low-Temperature CO Oxidation Activity over Pt/CeO<inf>2</inf>

2022

Tunable Ti³⁺-Mediated Charge Carrier Dynamics of Atomic Layer Deposition-Grown Amorphous TiO<inf>2</inf>

2022

Surface steps dominate the water formation on Pd(111) surfaces

2022

Can oxygen vacancies in ceria surfaces be measured by O1s photoemission spectroscopy?

2022

Methanol Synthesis Over PdIn, In2O3, and CuZn From First-Principles Microkinetics: Similarities and Differences

2022

Multiple Roles of Alkanethiolate-Ligands in Direct Formation of H<inf>2</inf>O<inf>2</inf> over Pd Nanoparticles

2022

In situ DRIFT studies on N2O formation over Cu-functionalized zeolites during ammonia-SCR

2021

Reduced Carbon Monoxide Saturation Coverage on Vicinal Palladium Surfaces: The Importance of the Adsorption Site

2021

Direct measurement of enthalpy and entropy changes in NH3 promoted O2 activation over Cu−CHA at low temperature

Resolving multifrequential oscillations and nanoscale interfacet communication in single-particle catalysis

2021

Coexisting multi-states in catalytic hydrogen oxidation on rhodium

2021

Role of hydroxylation for the atomic structure of a non-polar vicinal zinc oxide

2021

Real-time imaging of Na+ reversible intercalation in "Janus" graphene stacks for battery applications

2021

A First-Principles-Based Microkinetic Study of CO<inf>2</inf>Reduction to CH<inf>3</inf>OH over In<inf>2</inf>O<inf>3</inf>(110)

2021

Single-Particle Catalysis: Revealing Intraparticle Pacemakers in Catalytic H<inf>2</inf>Oxidation on Rh

2021

A First-Principles Microkinetic Model for Low-Temperature NH3 Assisted Selective Catalytic Reduction of NO over Cu-CHA

2021

Reaction mechanism for methane-to-methanol in CU-SSZ-13: First-principles study of the Z<inf>2</inf>[Cu<inf>2</inf>O] and Z<inf>2</inf>[Cu<inf>2</inf>oh] motifs

2021

Interplay between CO Disproportionation and Oxidation: On the Origin of the CO Reaction Onset on Atomic Layer Deposition-Grown Pt/ZrO2Model Catalysts

2021

Complete Reaction Cycle for Methane-to-Methanol Conversion over Cu-SSZ-13: First-Principles Calculations and Microkinetic Modeling

2021

On the signatures of oxygen vacancies in O1s core level shifts

2021

On the Reaction Mechanism of Direct H<inf>2</inf>O<inf>2</inf>Formation over Pd Catalysts

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

2020

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

2020

Structure-Dependent Strain Effects

Unraveling the Surface Chemistry and Structure in Highly Active Sputtered Pt3Y Catalyst Films for the Oxygen Reduction Reaction

2020

Stability, magnetic order, and electronic properties of ultrathin Fe3O4 nanosheets

Perspectives on Computational Catalysis for Metal Nanoparticles

2019

Surface-structure libraries: multifrequential oscillations in catalytic hydrogen oxidation on rhodium

Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters

Oxygen Adsorption on Graphene-Encapsulated Palladium Nanoparticles Imaged by Kelvin Probe Force Microscopy

2019

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

First-principles study of oxidation state and coordination of Cu-Dimers in Cu-SSZ-13 during methane-to-methanol reaction conditions

2019

Interpretation of NH 3 -TPD Profiles from Cu-CHA Using First-Principles Calculations

2019

A dimer path for CO dissociation on PtSn

2019

Strain affects CO oxidation on metallic nanoparticles non-linearly

2019

Multiscale reactor modelling of total pressure effects on complete methane oxidation over Pd/Al2O3

2019

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)

2018

Thin water films and particle morphology evolution in nanocrystalline MgO

The Influence of Inert Ions on the Reactivity of Manganese Oxides

Modelling complete methane oxidation over palladium oxide in a porous catalyst using first-principles surface kinetics

The Site‐Assembly Determines Catalytic Activity of Nanoparticles

Fuel Cell Measurements with Cathode Catalysts of Sputtered Pt3Y Thin Films

2018

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

2018

Effect of Al-distribution on oxygen activation over Cu-CHA

2018

Steps Control the Dissociation of CO2 on Cu(100)

A chemical view on X-ray photoelectron spectroscopy: the ESCA molecule and surface-to-bulk XPS shifts

Oxygen step-response experiments for methane oxidation over Pd/Al2O3: An in situ XAFS study

Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations

Understanding the Intrinsic Surface Reactivity of Single-Layer and Multilayer PdO(101) on Pd(100)

2018

Visualizing catalyst heterogeneity by a multifrequencial oscillating reaction

2018

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)

2018

CO Oxidation at SnO2/Pt3Sn(111) Interfaces

High Specific and Mass Activity for the Oxygen Reduction Reaction for Thin Film Catalysts of Sputtered Pt3Y

Methane oxidation over Pd/Al2O3 under rich/lean cycling followed by operando XAFS and modulation excitation spectroscopy

Mobility of copper in zeolite-based SCR catalysts

Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis

Strain Dependent Light-off Temperature in Catalysis Revealed by Planar Laser-Induced Fluorescence

Cluster Size Effects in Ethylene Hydrogenation over Palladium

Preface (Topics in Catalysis)

Copper mobility in zeolite-based SCR catalysts

2017

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

2017

Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu-O-Cu]2+ motif relevant for Ni, Co, Fe, Ag, and Au?

2017

Fe Oxides on Ag Surfaces: Structure and Reactivity

Three-dimensional probing of catalyst ageing on different length scales: A case study of changes in microstructure and activity for CO oxidation of a Pt-Pd/Al2O3 catalyst

Adsorbate Pairing on Oxide Surfaces: Influence on Reactivity and Dependence on Oxide, Adsorbate Pair, and Density Functional

Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling

2017

Connection between macroscopic kinetic measurables and the degree of rate control

Dissociative adsorption of CO2 on Cu(100)

2017

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

2016

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

Plasmonic Nanospectroscopy of Platinum Catalyst Nanoparticle Sintering in a Mesoporous Alumina Support

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)

First principles catalysis

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

In situ plasmonic sensing of platinum model catalyst sintering on different oxide supports and in O2 and NO2 atmospheres with different concentrations

Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling

Interpretation of palladium XANES spectra from first-principles calculations

2015

Selectivity and kinetics of methyl crotonate hydrogenation over Pt/Al2O3

Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles

Trends in adsorbate induced core level shifts

Oxidation at the Subnanometer Scale

Tunability of NOx stotage and release for different perovskite type catalysts

2015

Chemistry of supported palladium nanoparticles during methane oxidation

Revealing local variations in nanoparticle size distributions in supported catalysts: a generic TEM specimen preparation method

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

2015

Insights on proximity effect and multiphoton induced luminescence from gold nanospheres in far field optical microscopy

Catalytic hydrogenation of C=C and C=O in unsaturated fatty acid methyl esters

2014

Mechanism for Limiting Thickness of Thin Oxide Films on Aluminum

2014

Activity of Platinum/Carbon and Palladium/Carbon Catalysts Promoted by Ni2P in Direct Ethanol Fuel Cells

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

2014

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

H-2 dissociation over Ag/Al2O3: the first step in hydrogen assisted selective catalytic reduction of NOx

Facile NOx interconversion over preoxidized Ag(111)

Efficient hydrogenation over single-site bimetallic RuSn clusters

Generation and oxidation of aerosol deposited PdAg nanoparticles

2013

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

Anchoring of PtRu particles to graphitic carbon nanofibers studied by density functional theory calculations

Dissociative Adsorption of Hydrogen on PdO(101) Studied by HRCLS and DFT

Lärcentrerad undervisningsplanering som metod för kursutveckling inom ramen för utbildningsprogram: Ett exempel från Teknisk fysik

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

Surface composition of clean and oxidized Pd75Ag25(100) from photoelectron spectroscopy and density functional theory calculations

Study of Alkylthiolate Self-Assembled Monolayers on Au(111) using a Semilocal meta-GGA Density Functional

The bonding in thiolate protected gold nanoparticles from Au4f photoemission core level shifts

2012

Local Catalytic Ignition during CO Oxidation on Low-Index Pt and Pd Surfaces: A Combined PEEM, MS, and DFT Study

The active phase of palladium during methane oxidation: A combined DFT and surface x-ray diffraction study

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)

2012

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

2011

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

In situ studies of supported platinum catalysts for environmental applications -Mechanistic consequences of periodic operation for catalytic oxidation of CO and methane

Phase Separation at the Nanoscale: Structural Properties of BaO Segregates on MgO-Based Nanoparticles

Low Temperature CO Oxidation over Supported Ultrathin MgO Films

2011

Oxidation and reduction of Pd(100) and aerosol-deposited Pd nanoparticles

2011

Carbonate formation on p(4 x 4)-O/Ag(111)

Combining DRIFT and DFT to characterize NOx species on Ag/α-Al2O3

2011

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

2010

Photoemission core-level shifts reveal the thiolate-Au(111) interface

Thiolate Induced Reconstruction of Au(111) and Cu(111) Investigated by Density Functional Theory Calculations

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?

Corrosion induced degradation of Pt/C model electrodes measured with electrochemical quartz crystal microbalance

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

2009

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

Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon

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

A unified view of ligand-protected gold clusters as superatom complexes

Nickel self-diffusion in presence of ammonia and hydrogen: A density functional theory study

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

Methane oxidation over alumina supported platinum investigated by time-resolved in situ XANES spectroscopy

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

Promoting and poisoning effects of Na and Cl coadsorption on CO oxidation over MgO-supported Au nanoparticles

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