Henrik Grönbeck

Professor at Chalmers, Physics, Chemical Physics

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.

Source: chalmers.se

Projects

2013–2017

Time-resolved in situ methods for design of catalytic sites within sustainable chemistry

Per-Anders Carlsson Applied Surface Chemistry
Magnus Skoglundh Applied Surface Chemistry
Henrik Grönbeck Chemical Physics
Anders Hellman Chemical Physics
Swedish Research Council (VR)

There might be more projects where Henrik Grönbeck participates, but you have to be logged in as a Chalmers employee to see them.

Publications

2017

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

F. Schiller, F. Bertram, Adriana Trinchero et al
ACS Catalysis. Vol. 7 (1), p. 110-114
Journal article
2017

2D-3D structural transition in sub-nanometer Pt-N clusters supported on CeO2(111)

A. López-Martínez, Henrik Grönbeck, A. Posada-Amarillas et al
Physical Chemistry Chemical Physics. Vol. 19 (27), p. 17845-17855
Journal article
2017

Copper mobility in zeolite-based SCR catalysts

Soran Shwan, Lin Chen, Ramchandra R. Tiruvalam et al
Paper in proceedings
2017

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

I. Chorkendorff, Ifan E. L. Stephens, Björn Wickman et al
Advanced Materials Interfaces. Vol. 4 (13)
Journal article
2017

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

Henrik Grönbeck, Mikkel Jørgensen
ACS Catalysis. Vol. 7 (8), p. 5054-5061
Journal article
2017

Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling

Mikkel Jørgensen, Henrik Grönbeck
Journal of Physical Chemistry C. Vol. 121 (13), p. 7199-7207
Journal article
2017

Mobility of copper in zeolite-based SCR catalysts

Ton V W Janssens, Magnus Skoglundh, Lin Chen et al
Paper in proceedings
2017

Cluster Size Effects in Ethylene Hydrogenation over Palladium

Henrik Grönbeck, Christopher Heard, Alvaro Posada Borbon
Journal of Physical Chemistry C. Vol. 121 (20), p. 10870-10875
Paper in proceedings
2017

Strain dependent light-off temperature in catalysis revealed by planar laser-induced fluorescence

Enrique Ortega, Mikhail Shipilin, Adriana Trinchero et al
ACS Catalysis. Vol. 7, p. 110-
Journal article
2017

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

Maxime van den Bossche, Henrik Grönbeck
Journal of Physical Chemistry C. Vol. 121 (15), p. 8390-8398
Journal article
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?

Vladimir Zhdanov, Henrik Grönbeck, Adam Arvidsson et al
Catalysis Science and Technology. Vol. 7 (7), p. 1470-1477
Journal article
2017

Connection between macroscopic kinetic measurables and the degree of rate control

Henrik Grönbeck, Mikkel Jørgensen
Catalysis Science and Technology. Vol. 7 (18), p. 4034-4040
Journal article
2017

First Principles Calculations of Palladium Nanoparticle XANES Spectra

Per-Anders Carlsson, Magnus Skoglundh, Johan Nilsson et al
Topics in Catalysis. Vol. 60 (3-5), p. 283-288
Journal article
2016

Pt Nanoparticle Sintering and Redispersion on a Heterogeneous Nanostructured Support

Henrik Grönbeck, Torben Nilsson Pingel, Christoph Langhammer et al
Journal of Physical Chemistry C. Vol. 120 (27), p. 14918-14925
Journal article
2016

Reversed Hysteresis during CO Oxidation over Pd75Ag25(100)

J. Gustafson, Henrik Grönbeck, Maxime van den Bossche et al
ACS Catalysis. Vol. 6 (7), p. 4154-4161
Journal article
2016

First-Principles Microkinetic Modeling of Methane Oxidation over Pd(100) and Pd(111)

Henrik Grönbeck, Mikkel Jørgensen
ACS Catalysis. Vol. 6 (10), p. 6730-6738
Journal article
2016

Stress relaxation and catalysis

Henrik Grönbeck
Paper in proceedings
2016

Mechanism for Solid-State Ion-Exchange of Cu+ into Zeolites

Magnus Skoglundh, Lin Chen, Henrik Grönbeck et al
Journal of Physical Chemistry C. Vol. 120 (51), p. 29182-29189
Journal article
2016

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

Eva Olsson, Torben Nilsson Pingel, Pooya Tabib Zadeh Adibi et al
ACS Nano. Vol. 10 (5), p. 5063-5069
Journal article
2016

Structural and Energetic Trends of Ethylene Hydrogenation over Transition Metal Surfaces

Henrik Grönbeck, Christopher Heard, Samira Siahrostami
Journal of Physical Chemistry C. Vol. 120 (2), p. 995-1003
Journal article
2016

Tuning the Reactivity of Ultrathin Oxides: NO Adsorption on Monolayer FeO(111)

Lindsay R. Merte, Edvin Lundgren, Johan Gustafson et al
Angewandte Chemie - International Edition. Vol. 55 (32), p. 9267-9271
Journal article
2016

TiOx thin films grown on Pd(100) and Pd(111) by chemical vapor deposition

M.D. Strömsheim, J. Gustafson, A. Borg et al
Surface Science. Vol. 649, p. 80-
Journal article
2016

Partial oxidation of methane to methanol over ZSM-5 from first-principles

Henrik Grönbeck, Adam Arvidsson, Anders Hellman et al
Paper in proceedings
2016

Hydrogenation and oxidation over palladium clusters and surfaces

Henrik Grönbeck
Paper in proceedings
2016

Methyl crotonate hydrogenation over Pt: Effects of support and metal dispersion

Sheedeh Fouladvand, Henrik Grönbeck, Derek Creaser et al
Applied Catalysis A: General. Vol. 511, p. 106-116
Journal article
2016

Chemical properties of metal oxide films

Henrik Grönbeck
Paper in proceedings
2016

Kinetic Regimes in Ethylene Hydrogenation over Transition-Metal Surfaces

Christopher Heard, Derek Creaser, Henrik Grönbeck et al
ACS Catalysis. Vol. 6 (5), p. 3277-3286
Journal article
2016

Fe Oxides on Ag Surfaces: Structure and Reactivity

Chris Nicklin, Florian Bertram, Jason F. Weaver et al
Topics in Catalysis. Vol. 60 (6-7), p. 492-502
Journal article
2016

PtY thin films as highly active catalysts for oxygen reduction reaction

L. Feng, Christoph Langhammer, N. Lindahl et al
Paper in proceedings
2016

First principles catalysis

Henrik Grönbeck
Paper in proceedings
2016

Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold

Kasper Moth-Poulsen, Paul Erhart, Henrik Grönbeck et al
Journal of Physical Chemistry C. Vol. 120 (22), p. 12059-
Journal article
2015

Selectivity and kinetics of methyl crotonate hydrogenation over Pt/Al2O3

Magnus Skoglundh, Henrik Grönbeck, Hu Chaoquan et al
Catalysis Science and Technology. Vol. 5 (3), p. 1716-1730
Journal article
2015

Interpretation of palladium XANES spectra from first-principles calculations

Johan Nilsson, Per-Anders Carlsson, Henrik Grönbeck et al
Conference contribution
2015

Combining electrochemical and in-situ optical characterization of Pt and its alloys

Björn Wickman, Christoph Langhammer, L. Feng et al
Paper in proceedings
2015

Size Effects in MgO Cube Dissolution

T. Berger, S. Stankic, J. Schneider et al
Langmuir. Vol. 31 (9), p. 2770-2776
Journal article
2015

Oxidation at the Subnanometer Scale

Adriana Trinchero, Henrik Grönbeck, Lauro Oliver Paz-Borbon et al
Journal of Physical Chemistry C. Vol. 119 (20), p. 10797-10803
Journal article
2015

Trends in adsorbate induced core level shifts

Henrik Grönbeck, Anders Hellman, Viktor Nilsson et al
Surface Science. Vol. 640, p. 59-64
Journal article
2015

Transient Bimodal Particle Size Distributions during Pt Sintering on Alumina and Silica

Henrik Grönbeck, Christoph Langhammer, Pooya Tabib Zadeh Adibi et al
Journal of Physical Chemistry C. Vol. 119 (2), p. 989-996
Journal article
2015

Chemistry of supported palladium nanoparticles during methane oxidation

Johan Gustafsson, Magnus Skoglundh, Sheedeh Fouladvand et al
ACS Catalysis. Vol. 5 (4), p. 2481-2489
Journal article
2015

Interpretation of palladium XANES spectra from first-principles calculations

Per-Anders Carlsson, Henrik Grönbeck, Johan Nilsson et al
Conference contribution
2015

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

Hanne Evenbratt, Vladimir Kirejev, Stina Guldbrand et al
Applied Physics Letters. Vol. 107 (23), p. artikel nr 234101-
Journal article
2015

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

Magnus Skoglundh, Torben Nilsson Pingel, Henrik Grönbeck et al
Journal of Microscopy. Vol. 260 (2), p. 125-132
Journal article
2015

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

Henrik Grönbeck, Christoph Langhammer, Pooya Tabib Zadeh Adibi et al
ACS Catalysis. Vol. 5 (1), p. 426-432
Journal article
2015

NOx Adsorption on ATiO(3)(001) Perovskite Surfaces

Henrik Grönbeck, Brita Abrahamsson
Journal of Physical Chemistry C. Vol. 119 (32), p. 18495-18503
Journal article
2015

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

Maxime van den Bossche, Henrik Grönbeck
Journal of the American Chemical Society. Vol. 137 (37), p. 12035-12044
Journal article
2015

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

Beniamino Iandolo, Henrik Grönbeck, J. Baltrusaitis et al
Surface Science. Vol. 640, p. 45-49
Journal article
2015

Tunability of NOx stotage and release for different perovskite type catalysts

Magnus Skoglundh, Henrik Grönbeck, Brita Abrahamsson et al
Paper in proceedings
2014

High-Coverage Oxygen-Induced Surface Structures on Ag(111)

S. Blomberg, N. M. Martin, E. Lundgren et al
Journal of Physical Chemistry C. Vol. 118 (28), p. 15324-15331
Journal article
2014

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

Henrik Grönbeck, C. Liu, Björn Wickman et al
ChemSusChem. Vol. 7 (12), p. 3374-3381
Journal article
2014

Metal-oxide sites for facile methane dissociation

Henrik Grönbeck, Anders Hellman, Adriana Trinchero
Physica Status Solidi - Rapid Research Letetrs. Vol. 8 (6), p. 605-609
Journal article
2014

Anchoring of Pt and PtRu to carbon nanofibers studied by density functional theory calculations

Henrik Grönbeck, C. M. Lukehart, Andrew Harris
Carbon. Vol. 77, p. 880-885
Journal article
2014

Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules

Jason F. Weaver, Maxime van den Bossche, J. Gustafson et al
Journal of Chemical Physics. Vol. 141 (3)
Journal article
2014

CO Adsorption on Clean and Oxidized Pd(111)

Maxime van den Bossche, Fengling Zhang, E. Lundgren et al
Journal of Physical Chemistry C. Vol. 118 (2), p. 1118-1128
Journal article
2014

Mechanism for Limiting Thickness of Thin Oxide Films on Aluminum

Henrik Grönbeck, Anders Hellman, J. D. Baran
Physical Review Letters. Vol. 112 (14)
Journal article
2014

Toward a Silver-Alumina Model System for NOx Reduction Catalysis

J. Gustafson, E. Erdogan, E. Lundgren et al
Journal of Physical Chemistry C. Vol. 118 (42), p. 24556-24561
Journal article
2014

Intrinsic Ligand Effect Governing the Catalytic Activity of Pd Oxide Thin Films

N. Johansson, Z. Liu, Jason F. Weaver et al
ACS Catalysis. Vol. 4 (10), p. 3330-3334
Journal article
2014

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

Houman Ojagh, Derek Creaser, Magnus Skoglundh et al
Catalysis Science and Technology. Vol. 4 (8), p. 2427-2444
Journal article
2014

Analysis of Porphyrines as Catalysts for Electrochemical Reduction of O-2 and Oxidation of H2O

Jakub Baran, Anders Hellman, Henrik Grönbeck
Journal of the American Chemical Society. Vol. 136 (4), p. 1320-1326
Journal article
2013

Efficient hydrogenation over single-site bimetallic RuSn clusters

Henrik Grönbeck, Lauro Oliver Paz-Borbon, J. M. Thomas et al
Physical Chemistry Chemical Physics. Vol. 15 (24), p. 9694-9700
Journal article
2013

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

M. A. Arman, S. Blomberg, Henrik Grönbeck et al
Journal of Physical Chemistry C. Vol. 117 (26), p. 13510-13519
Journal article
2013

Methane oxidation over Pd supported on ceria–alumina under rich/lean cycling conditions

Jörg Libuda, Sheedeh Fouladvand, Stefan Schernich et al
Topics in Catalysis. Vol. 56 (1-8), p. 410-415
Journal article
2013

Generation and oxidation of aerosol deposited PdAg nanoparticles

N. M. Martin, A. Borg, S. Blomberg et al
Surface Science. Vol. 616, p. 186-191
Journal article
2013

Methane oxidation over Pd and Pt studied by DFT and kinetic modeling

Adriana Trinchero, Henrik Grönbeck, Anders Hellman
Surface Science. Vol. 616, p. 206-213
Journal article
2013

Facile NOx interconversion over preoxidized Ag(111)

Simon Klacar, S. Axnanda, E. Lundgren et al
Surface Science. Vol. 617, p. 167-174
Journal article
2013

Water desorption from nanostructured graphite surfaces

Anna Clemens, Lars Hellberg, Dinko Chakarov et al
Physical Chemistry Chemical Physics. Vol. 15 (47), p. 20456-20462
Journal article
2013

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

C. M. Lukehart, Andrew Harris, Henrik Grönbeck
Abstract of Papers of the American Chemical Society. Vol. 246 (279-ENFL)
Conference contribution
2013

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

Henrik Grönbeck, Simon Klacar
Catalysis Science and Technology. Vol. 3 (1), p. 183-190
Journal article
2012

The Active Phase of Palladium during Methane Oxidation

Adriana Trinchero, Joost Frenken, Natalia Mihaela Martin et al
Journal of Physical Chemistry Letters. Vol. 3 (6), p. 678-682
Journal article
2012

Mechanism for reversed photoemission core-level shifts of oxidized Ag

N. M. Martin, Anders Hellman, J. N. Andersen et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 85 (11)
Journal article
2012

Methane oxidation over Pd supported on ceria-alumina

Sheedeh Fouladvand, Per-Anders Carlsson, Henrik Grönbeck et al
Paper in proceedings
2012

Simulated Photoemission Spectra of Hydroxylated MgO(100) at Elevated Temperatures

Lauro Oliver Paz-Borbon, Anders Hellman, Henrik Grönbeck
Journal of Physical Chemistry C. Vol. 116 (5), p. 3545 - 3551
Journal article
2012

Implications of reduced system size on chemical properties

Henrik Grönbeck
Paper in proceedings
2012

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

Bjork Hammer, Lara Ferrighi, Henrik Grönbeck et al
Journal of Physical Chemistry C
Journal article
2012

Low-temperature methane oxidation over single crystal Pd(100)

Johan Gustafsson, Jesper Andersen, Per-Anders Carlsson et al
Paper in proceedings
2012

Unravelling the surface state of Pd during methane oxidation

Henrik Grönbeck
Paper in proceedings
2012

The active phase of palladium during methane oxidation

Henrik Grönbeck
Paper in proceedings
2012

Low-temperature methane oxidation over single crystal Pd(100)

R. van Rijn, N. Martin, Edvin Lundgren et al
Paper in proceedings
2012

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

Henrik Grönbeck
Nanoscale. Vol. 4 (14), p. 4178-4182
Journal article
2012

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

M. H. Farstad, J. N. Andersen, S. Blomberg et al
Surface Science. Vol. 606 (23-24), p. 1777-1782
Journal article
2012

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

Adriana Trinchero, Henrik Grönbeck, Y. Suchorski et al
Angewandte Chemie - International Edition. Vol. 51 (40), p. 10041-10044
Journal article
2011

CO Oxidation on Technological Pd-Al2O3 Catalysts: Oxidation State and Activity

K. Zorn, Henrik Grönbeck, S. Giorgio et al
Journal of Physical Chemistry C. Vol. 115 (4), p. 1103-1111
Journal article
2011

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

J. N. Andersen, Henrik Grönbeck, J. Gustafson et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 84 (11)
Journal article
2011

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

E. Lundgren, R. van Rijn, O. Balmes et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 83 (11)
Journal article
2011

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

A. Sternig, Simon Klacar, O. Diwald et al
Journal of Physical Chemistry C. Vol. 115 (32), p. 15853-15861
Journal article
2011

Effect of lattice strain on hydrogen diffusion in Pd: A density functional theory study

Henrik Grönbeck, Vladimir Zhdanov
Physical Review B - Condensed Matter and Materials Physics. Vol. 84 (5)
Journal article
2011

Photo- and thermal desorption of water from ice covered carbon nanostructures

Anna Clemens, Dinko Chakarov, Lars Hellberg et al
Conference poster
2011

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

Hanna Härelind, Hannes Kannisto, Anders Hellman et al
Paper in proceedings
2011

Low Temperature CO Oxidation over Supported Ultrathin MgO Films

Henrik Grönbeck, Simon Klacar, Anders Hellman
Paper in proceedings
2011

The Al50Cp*(12) Cluster - A 138-Electron Closed Shell (L=6) Superatom

O. Lopez-Acevedo, H. Hakkinen, R. L. Whetten et al
European Journal of Inorganic Chemistry (17), p. 2649-2652
Journal article
2011

Evidence of superatom electronic shells in ligand-stabilized aluminum clusters

Henrik Grönbeck, O. Lopez-Acevedo, H. Hakkinen et al
Journal of Chemical Physics. Vol. 135 (9)
Journal article
2011

Studying hydrogen storage properties of metal nanoparticles using nanoplasmonic sensing

Christoph Langhammer, Carl Wadell, Henrik Grönbeck et al
Conference poster
2011

Methane oxidation over Pd supported on ceria-alumina

Per-Anders Carlsson, Henrik Grönbeck, Magnus Skoglundh et al
Paper in proceedings
2010

Thiolate-Protected Au-25 Superatoms as Building Blocks: Dimers and Crystals

M. Walter, J. Akola, Henrik Grönbeck et al
Journal of Physical Chemistry C. Vol. 114 (38), p. 15986-15994
Journal article
2010

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

Henrik Grönbeck, M. Odelius
Physical Review B - Condensed Matter and Materials Physics. Vol. 82 (8)
Journal article
2010

Exceptionally Active Single-Site Nanocluster Multifunctional Catalysts for Cascade Reactions

J. M. Thomas, J. C. Hernandez-Garrido, R. Raja et al
ChemCatChem. Vol. 2 (4), p. 402-406
Journal article
2010

Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing?

K. Honkala, Henrik Grönbeck, Anders Hellman
Journal of Physical Chemistry C. Vol. 114 (15), p. 7070-7075
Journal article
2010

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

Henrik Grönbeck
Journal of Physical Chemistry C. Vol. 114 (38), p. 15973-15978
Journal article
2010

The structure of self-assembled thiols on gold surfaces

Henrik Grönbeck
Paper in proceedings
2010

Oxidation of Small Silver Clusters: A Density Functional Theory Study

Simon Klacar, Henrik Grönbeck, Itai Panas et al
Journal of Physical Chemistry C. Vol. 114 (29), p. 12610-12617
Journal article
2010

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

Henrik Grönbeck, Per Hanarp, Björn Wickman et al
Journal of the Electrochemical Society. Vol. 157 (4), p. B592-B598
Journal article
2010

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

Bengt Herbert Kasemo, Per Hanarp, Björn Wickman et al
Journal of the Electrochemical Society. Vol. 157 (4), p. B592-B598
Journal article
2010

Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters

Henrik Grönbeck, K. A. Kacprzak, H. Hakkinen et al
Journal of Physical Chemistry C. Vol. 114 (32), p. 13571-13576
Journal article
2010

Oxidation of Small Silver Clusters: A Density Functional Theory Study

Henrik Grönbeck, Simon Klacar, Anders Hellman et al
Journal of Physical Chemistry C. Vol. 114 (29), p. 12610-12617
Journal article
2009

First-principles studies of NOx chemistry on Agn/Al2O3

Henrik Grönbeck, Anders Hellman
Journal of Physical Chemistry C. Vol. 113, p. 3674-3682
Journal article
2009

Experimental and theoretical characterization of NOx species on Ag/alpha-Al2O3

Hannes Kannisto, Anders Hellman, Henrik Grönbeck et al
Journal of Molecular Catalysis A: Chemical. Vol. 314 (1-2), p. 102-109
Journal article
2009

Structure and bonding in the ubiquitous icosahedral metallic gold cluster Au144(SR)60

Henrik Grönbeck, Hannu Häkkinen, O. Lopez-Acevedo et al
Journal of Physical Chemistry C. Vol. 113, p. 5035-5038
Journal article
2009

Low temperature CO oxidation over supported ultrathin MgO films

Henrik Grönbeck, Simon Klacar, Anders Hellman
Journal of the American Chemical Society. Vol. 131 (46), p. 16636-16637
Journal article
2009

Characterization of iron-carbonyl-protected gold clusters

Mika Pettersson, Suvi Virtanen, Cristina Tiozzo et al
Journal of the American Chemical Society. Vol. 131, p. 12573-12575
Journal article
2009

Regenerable sulphur traps: SOx storage and release kinetics

Libuda Jörg, Henrik Grönbeck, Markus Happel et al
Paper in proceedings
2009

SOx storage and release kinetics for ceria-supported Pt

J. Libuda, Markus Happel, Per-Anders Carlsson et al
Applied Catalysis B: Environmental. Vol. 91 (3-4), p. 679-682
Journal article
2008

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

Magnus Skoglundh, Henrik Grönbeck, Johan Lif
Paper in proceedings
2008

Activation of Al2O3 by a Long-Ranged Chemical Bond Mechanism

Henrik Grönbeck, Anders Hellman
Physical Review Letters. Vol. 100 (11), p. 116801-
Journal article
2008

Synthesis, characterization, electronic structure and catalytic performance

Henrik Grönbeck, R.D. Adams, E.M. Boswell et al
Faraday Discussions. Vol. 138 (1), p. 301-315
Journal article
2008

Identifying surface species by vibrational spectroscopy: Bridging monodentate nitrates

A. Desikusumastuti, J. Libuda, T. Staudt et al
Journal of Catalysis. Vol. 255 (1), p. 127-133
Journal article
2008

Gold-Thiolate Complexes Form a Unique c (4x2) Structure on Au(111)

Hannu Häkkinen, Henrik Grönbeck, R.L. Whetten
Journal of Physical Chemistry 3. Vol. 112 (41), p. 15940-15942
Journal article
2008

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

K. Honkala, P. Frondelius, Anders Hellman et al
Journal of Logic and Computation. Vol. 78 (8), p. 7-
Journal article
2008

Characterisation of NOx species on Ag/α-Al2O3 using DFT and DRIFT

Hanna Härelind, Henrik Grönbeck, Anders Hellman et al
Paper in proceedings
2008

NO2 dissociation on Ag(111) revisited by theory

Anders Hellman, Henrik Grönbeck, Itai Panas
Journal of Chemical Physics. Vol. 128 (10), p. 104704-
Journal article
2008

A time-resolved in situ XANES study of transient methane oxidation over alumina supported platinum

Henrik Grönbeck, Magnus Skoglundh, Elin Becker et al
Paper in proceedings
2008

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

Johan Lif, Magnus Skoglundh, Henrik Grönbeck
Paper in proceedings
2008

Phase Characterisation of Ag/α-Al2O3 using NO2 as probe molecule

Anders Hellman, Henrik Grönbeck, Hanna Härelind
Paper in proceedings
2008

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

C.J. Ackerson, G. Calero, Michael Walter et al
Proceedings of the National Academy of Sciences. Vol. 105, p. 9157-
Journal article
2008

Ab initio molecular dynamics calculations of H2O on BaO(001)

Itai Panas, Henrik Grönbeck
Physical Review B - Condensed Matter and Materials Physics. Vol. 77 (24), p. 245419-
Journal article
2008

On the Structure of Thiolate-Protected Au25

Henrik Grönbeck, Jaakko Akola, Michael Walter et al
Journal of the American Chemical Society. Vol. 130 (12), p. 3756-3757
Journal article
2008

Methane oxidation over Pt/Al2O3 – a transient in situ XANES study

Elin Becker, Per-Anders Carlsson, Magnus Skoglundh et al
Paper in proceedings
2008

Regenerable ceria-based SOx traps for sulfur removal in lean exhausts

Hanna Härelind, Lisa Kylhammar, Per-Anders Carlsson et al
Applied Catalysis B: Environmental. Vol. 83 (1-2), p. 268-276
Journal article
2008

Microkinetic modelling with global thermodynamic consistency

Bengt Andersson, Derek Creaser, Anders Hellman et al
Conference poster
2007

Structural and electronic properties of a trimetallic nanoparticle catalyst: Ru5PtSn

J.M. Thomas, Henrik Grönbeck
Chemical Physics Letters. Vol. 443, p. 337-341
Journal article
2007

The transformation of BaCO3 to BaO as an initial step in NOx storage on Pt/Ba/Al2O3 catalysts

JAZAER DAWODY, Magnus Skoglundh, Maro Travet et al
Paper in proceedings
2007

Vibrational analysis of H2 and NH3 adsorption on Pt/SiO2 and Ir/SiO2 model sensors

Mikaela Wallin, Anita Lloyd Spetz, Mats Eriksson et al
Paper in proceedings
2007

Polymerization at the alkylthiolate-Au(111) interface

Henrik Grönbeck, Hannu Häkkinen
Journal of Physical Chemistry B. Vol. 111 (13), p. 3325-3327
Journal article
2007

Vibrational analysis of H2 and NH3 adsorption on Pt/SiO2 and Ir/SiO2 model sensors

Magnus Skoglundh, Mikaela Wallin, Marielle Byberg et al
2007 IEEE Sensors. Vol. 1-3, p. 1315-1317
Paper in proceedings
2007

Theoretical characterization of NOx species on Ag/Al2O3

Hanna Härelind, Anders Hellman, Henrik Grönbeck
Paper in proceedings
2007

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

Magnus Skoglundh, Elin Becker, Per-Anders Carlsson et al
Journal of Catalysis. Vol. 252 (1), p. 11-17
Journal article
2007

Structural, Energetic, and Vibrational Properties of NOx Adsorption on Agn, n = 1-8

Henrik Grönbeck, Andreas Gavrin, Anders Hellman
Journal of Physical Chemistry A. Vol. 111, p. 6062-6067
Journal article
2006

Divide and protect: capping gold nanoclusters with molecular gold-thiolate rings

Hannu Häkkinen, Henrik Grönbeck, Michael Walter
Journal of Physical Chemistry B. Vol. 110 (20), p. 9927-9931
Journal article
2006

Theoretical characterization of cyclic thiolated gold clusters

Hannu Häkkinen, Henrik Grönbeck, Michael Walter
Journal of the Americal Chemical Society. Vol. 128 (31), p. 10268-10275
Journal article
2006

Mechanism for NO2 charging on metal supported MgO

Henrik Grönbeck
Journal of Physical Chemistry B. Vol. 110 (24), p. 11977-11981
Journal article
2006

Fundamental aspects of NOx adsorption on BaO

Henrik Grönbeck, Peter Broqvist, Itai Panas
Surface Science. Vol. 600, p. 403-408
Journal article
2006

Effects on the metal in the adsorption of NO2 on platinum supported BaO films

Henrik Grönbeck, Peter Broqvist
Surface Science. Vol. 600 (16), p. L214-L218
Journal article
2005

Vibrational Analysis of H2 and D2 Adsorption on Pt/SiO2

Magnus Skoglundh, Mikaela Wallin, Mats Eriksson et al
Journal of Physical Chemistry B. Vol. 109 (19), p. 9581-9588
Journal article
2005

The nature of NOx species on BaO(100): An ab initio molecular dynamics study

Henrik Grönbeck, Itai Panas, Peter Broqvist
Journal of Physical Chemistry B. Vol. B109, p. 15410-15416
Journal article
2005

Comparison of the bonding in Au8 and Cu8: A density functional theory study

Peter Broqvist, Henrik Grönbeck
Physical Review B. Vol. 71 (--), p. 073408-1 - 073408-4-
Journal article
2005

Toward a Realistic Description of NOxStorage in BaO: The Aspect of BaCO3

Itai Panas, Henrik Grönbeck, Peter Broqvist
Journal of Physical Chemistry B. Vol. 109, p. 9613-9621
Journal article
2004

Surface properties of alkaline earth metal oxides

Peter Broqvist, Itai Panas, Henrik Grönbeck
Surface Science. Vol. 554 (2-3), p. 262-271
Journal article
2004

Characterization of NOx species adsorbed on BaO: Experiment and theory

Erik Fridell, Peter Broqvist, Itai Panas et al
Journal of Physical Chemistry B. Vol. 108 (11), p. 3523-3530
Journal article
2004

NOx storage on BaO: theory and experiment

Peter Broqvist, Itai Panas, Erik Fridell et al
Catalysis Today. Vol. 96 (1-2), p. 71-78
Journal article
2004

CO bonded platinum: effects of semi-core polarization

Henrik Grönbeck
Surface Science. Vol. 559 (2-3), p. 214-222
Journal article
2004

Vibrational study of ammonia adsorption on Pt/SiO2

A. Lloyd Spetz, Mikaela Wallin, Magnus Skoglundh et al
Applied Surface Science. Vol. 235 (4), p. 487-500
Journal article
2004

First principles studies of metal-oxide surfaces

Henrik Grönbeck
Topics in Catalysis. Vol. 28 (1-4), p. 59-69
Journal article
2004

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

Peter Broqvist, B. Hammer, L. M. Molina et al
Journal of Catalysis. Vol. 227 (1), p. 217-226
Journal article
2003

CO-induced modification of the metal/MgO(100) interaction

Peter Broqvist, Henrik Grönbeck
Journal of Physical Chemistry B. Vol. 107, p. 12239-12243
Journal article
2003

Pt and Pt2 on MgO(100) and BaO(100): Structure, Bonding and Chemical Properties

Henrik Grönbeck, Peter Broqvist
Journal of Chemical Physics. Vol. 119, p. 3896-
Journal article