Publications

2024

Efficient conversion of syngas to linearα-olefins by phase-pure χ-Fe5C2
Wang, P.; Chiang, F.-K.; Chai, J.; Dugulan, A.I.; Dong, J.; Chen, W.; Broos, R.J.P.; Feng, B.; Song, Y.; Lv, Y.; Lin, Q.; Wang, R.; Filot, I.A.W.; Men, Z.; Hensen, E.J.M.
Nature, 2024, ,
Multiscale modelling of CO2 hydrogenation of TiO2-supported Ni8 clusters: on the influence of anatase and rutile polymorphs
Chen, L.; Ye, Y.-Y.; Krösschell, R.D.E.; Hensen, E.J.M.; Filot, I.A.W.
Catal. Sci. & Technol., 2024, 14, 6393-6410
A density functional theory study of the formation of COS from CO and H2S on cesium sulfide
Ren, X.; Filot, I.A.W.; Hensen, E.J.M.
J. Catal., 2024, 438, 115791
Chirality-Induced Magnetic Polarization by Charge Localization in a Chiral Supramolecular Crystal
Verhage, M.; Bampoulis, P.; Preuss, M.D.; Filot, I.A.W.; Joosten, R.R.M.; Friedrich, H.; Meijer, E.W.; Flipse, K.
Adv. Mater., 2024, 36 (41), 2403807
Transferable, Living Data Sets for Predicting Global Minimum Energy Nanocluster Geometries
Klumpers, B.; Hensen, E.J.M.; Filot, I.A.W.
JCTC, 2024, 20 (15), 6801-6812
Unravelling CO Activation on Flat and Stepped Co Surfaces: A Molecular Orbital Analysis
Krösschell, R.D.E.; Hensen, E.J.M.; Filot, I.A.W.
J. Phys. Chem. C, 2024, 128 (22), 8947-8960
Descriptor for C2N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions
Pan, J.; Li, M.; Filot, I.A.W.; Wang, H.; Hensen, E.J.M.; Zhang, L.
J. Phys. Lett., 2024, 15 (7), 2066-2074

2023

Computational study of CO2 methanation on Ru/CeO2 model surfaces: On the impact of Ru doping in CeO2
Chen, L.; Filot, I.A.W.; Hensen, E.J.M.
ACS Catal., 2023, 13 (23), 15230-15247
Direct coupling of microkinetic and reactor models using neural networks
Klumpers. B.; Luijten, T.; Gerritse, S.; Hensen, E.J.M.; Filot, I.A.W.
Chem. Eng. J., 2023, 475, 145538
Elucidation of the Reverse Water-Gas Shift Reaction Mechanism over an Isolated Ru Atom on CeO2(111)
Chen, L.; Filot, I.A.W.; Hensen, E.J.M.
J. Phys. Chem. C, 2023, 127 (41), 20314-20324
Bramble: adaptive common neighbor analysis (CNA) for the recognition of surface topologies in nanoparticles
Filot, I.A.W., van Etten, M.P.C., Trommelen, D.W.J.G., Hensen, E.J.M.
JOSS, 2023, 8 (89), 5710
Effect of reaction atmosphere on catalytic CO oxidation over Cu-based bimetallic nanoclusters on a CeO2 support
Zhang, L.; Pan. J.; Li, M.; Filot, I.A.W.; Hensen, E.J.M.; Wang, H.
Phys. Rev. Appl., 2023, 20, 034051
A Computational Study of Electrochemical CO2 reduction to formic acid on Metal-Doped SnO2
Liu, Z.; Zong, X.; Vlachos, D.G.; Filot, I.A.W.; Hensen, E.J.M.
Chin. J. Catal., 2023, 50, 249-259
Unravelling the Role of Metal-Support Interactions on the Structure Sensitivity of Fischer-Tropsch Synthesis
van Etten, M.P.C.; de Laat, M.E.; Hensen, E.J.M.; Filot, I.A.W.
J. Phys. Chem. C, 2023, 127 (31), 15148–15156
A computational study of CO2 hydrogenation on single atoms of Pt, Pd, Ni and Rh on In2O3(111)
Cannizzaro, F.; Kurstjens, S.; van den Berg, T.; Hensen, E.J.M.; Filot, I.A.W.
Catal. Sci. Technol., 2023, 13, 4701-4715
The Promoting Role of Ni on In2O3 for CO2 Hydrogenation to Methanol
Cannizzaro, F.; Hensen, E.J.M.; Filot, I.A.W.
ACS Catal., 2023, 13 (3), 1875-1892

2022

Near Unity Electrochemical CO2 to CO Conversion over Sn-doped Copper Oxide Nanoparticles
Yang, S.; Liu, Z.; An, H,; Arnouts, S.; de Ruiter, J.; Rollier, F.; Bals, S.; Atlantzis, T.; Costa Figueiredo, M.; Filot, I.A.W., Hensen, E.J.M.; Weckhuysen, B.M.; van der Stam, W.
ACS Catal., 2022, 12 (24), 15146-15156
Structure Sensitivity of CO2 Conversion over Nickel Metal Nanoparticles Explained by Micro-Kinetics Simulations
Sterk, E.B.; Nieuwelink, A.E.; Monai, M.; Louwen, J.N.; Vogt, E.T.C.; Filot, I.A.W.; Weckhuysen, B.M.
JACS Au, 2022, 2 (12), 2714-2730
What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3
Pols, M.; Hilpert, T.; Filot, I.A.W.; van Duin, A.C.T.; Calero, S.; Tao, S.
ACS Appl. Mater. Interfaces, 2022, 14 (36), 40841-40850
Lateral Interactions of Dynamic Adlayer Structures from Artificial Neural Networks
Klumpers, B.; Hensen, E.J.M.; Filot, I.A.W.
J. Phys. Chem. C, 2022, 126 (12), 5529-5540
On the Potential of Gallium-and Indium-Based Liquid Metal Membranes for Hydrogen Separation
Rosseau, L.R.S.; Medrano, J.; Bhardwaj, R.; Goetheer, E.L.V.; Filot, I.A.W.; Gallucci, F.; van Sint Annaland, M.
Membranes, 2022, 12 (1), 75

2021

Ni-In Synergy in CO2 Hydrogenation to Methanol
Zhu, J.; Cannizzaro, F.; Liu, Z.; Zhang, H.; Kosinov, N.A.; Filot, I.A.W.; Rabeah, J.; Brückner, A.; Hensen, E.J.M.
ACS Catal., 2021, 11 (18), 11371-11384
Enumerating active sites on metal nanoparticles: Understanding the size dependence of cobalt particles for CO dissociation
van Etten, M.P.C.; Zijlstra, B.; Hensen, E.J.M.; Filot, I.A.W.
ACS Catal., 2021, 11 (14), 8484-8492
Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study
Pols, M.; Vicent-Luna, J.M.; Filot, I.A.W.; van Duin, A.C.T.; Tao, S.
J. Phys. Chem. Lett., 2021, 12 (23), 5519-5525
Improved Pd/CeO2 Catalysts for Low-Temperature NO Reduction: Activation of CeO2 Lattice Oxygen by Fe Doping
Zhang, L.; Spezzati, G.; Muravev, V.; Verheijen, M.A.; Zijlstra, B.; Filot, I.A.W.; Su, Y.-Q.; Chang, M.W.; Hensen, E.J.M.
ACS Catal., 2021, 11 (9), 5614-5627

2020

Dynamics of gold clusters on ceria during CO oxidation
Chang, M.W.; Zhang, L.; Davids, M.R.; Filot, I.A.W.; Hensen, E.J.M.
J. Catal., 2020, 392, 39-47
Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics
Su, Y.Q.; Zhang, L.; Wang, Y.; Liu, J.X.; Muravev, V.; Alexopoulos, K.; Filot, I.A.W.; Vlachos, D.G.; Hensen, E.J.M.
Npj Comput. Mater., 2020, 6, 144
A theoretical study of CO oxidation and O2 activation for transition metal overlayers on SrTiO3 perovskite
Zhang, L.; Chang, M.W.; Su, Y.Q.; Filot, I.A.W.; Hensen, E.J.M.
J. Catal., 2020, 391, 229-240
Detailed chemomechanistic sensitivity study on the alkoxylation of fatty amines
Müller, P.; van Eeten, K.; Winkenwerder, W.; van der Schaaf, J.; Filot, I.A.W.
Int. J. Chem. Kinet., 2020, 52 (11), 861-871
Design of Nonideal Eutectic Mixtures Based on Correlations with Molecular Properties
Kollau, L.J.B.M.; Tuinier, R.; Verhaak, J.; Den Doelder, J.; Filot, I.A.W.; Vis, M.
J. Phys. Chem. B, 2020, 124 (25), 5209-5219
Bioorthogonal Tetrazine Carbamate Cleavage by Highly Reactive trans-Cyclooctene
van Onzen, A.H.A.M.; Versteegen, R.M.; Hoeben, F.J.M.; Filot, I.A.W.; Rossin, R.; Zhu, T.; Wu, J.; Hudson, P.J.; Janssen, H.M.; Ten Hoeve, W.; Robillard, M.S.
J. Chem. Am. Soc., 2020, 142 (25), 10955-10963
A theoretical study of the reverse water-gas shift reaction on Ni(111) and Ni(311) surfaces
Zhang, M.; Zijlstra, B.; Filot, I.A.W.; Li, F.; Wang, H.; Li, J.; Hensen, E.J.M.
Can. J. Chem. Eng., 2020, 98, 740-748
First-principles microkinetics simulations of electrochemical reduction of CO2 over Cu catalysts
Zijlstra, B.; Zhang, X.; Liu, J.-X.; Filot, I.A.W.; Zhou, Z.; Sun, S.; Hensen, E.J.M.
Electrochimica Acta., 2020, 335, 135665
A quantum-chemical study of the CO dissociation mechanism on low-index Miller planes of theta-Fe 3 C
Broos, R.J.P.; Klumpers, B.; Zijlstra, B.; Filot, I.A.W.; Hensen, E.J.M.
Catal. Today, 2020, 342, 152-160
First-principles based microkinetic modeling of transient kinetics of CO hydrogenation on cobalt catalysts
Zijlstra, B.; Broos, R.J.P.; Chen, W.; Filot, I.A.W.; Hensen, E.J.M.
Catal. Today, 2020, 342, 131-141

2019

Linear activation energy-reaction energy relations for LaBO3 (B = Mn, Fe, Co, Ni) supported single-atom platinum group metal catalysts for CO oxidation
Zhang, L.; Su, Y-Q.; Chang, M-W.; Filot, I.A.W.; Hensen, E.J.M.
J. Phys. Chem. C, 2019, 123 (51), 31130-31141
Understanding carbon dioxide activation and carbon–carbon coupling over nickel
Vogt, C.; Monai, M.; Sterk, E.B.; Palle, J.; Melcherts, A.E.M.; Zijltra, B.; Groeneveld, S.; Berben, P.H.; Boereboom, J.M.; Hensen, E.J.M.; Meirer, F.; Filot, I.A.W.; Weckhuysen, B.M.
Nature Comm., 2019, 10, 5330
A theoretical study of the reverse water-gas shift reaction on Ni(111) and Ni(311) surfaces
Zhang, M.; Zijlstra, B.; Filot, I.A.W.; Li, F.; Wang, H.; Li, J.; Hensen, E.J.M.
Can. J. Chem. Eng., 2019, 98 (3), 740-748
Supramolecular interactions between catalytic species allow rational control over reaction kinetics
Teunissen, A.J.P.; Paffen, T.F.E.; Filot, I.A.W.; Lanting, M.D.; van der Haas, R.J.C.; de Greef, T.F.A.; Meijer, E.W.
Chem. Sci., 2019, 10, 9115-9124
Efficient Base-Metal NiMn/TiO2 Catalyst for CO2 Methanation
Vrijburg, W.L.; Moioli, E.; Chen, W.; Zhang, M.; Terlingen, B.J.P.; Zijlstra, B.; Filot, I.A.W.; Zuttel, A.; Pidko, E.A.; Hensen, E.J.M.
ACS Catal., 2019, 9 (9), 7823-7839
Coverage Effects in CO Dissociation on Metallic Cobalt Nanoparticles
Zijlstra, B.; Broos, R.J.P.; Chen, W.; Oosterbeek, H.; Filot, I.A.W.; Hensen, E.J.M.
ACS Catal., 2019, 9 (8), 7365-7372
Understanding the impact of defects on catalytic CO oxidation of LaFeO3Supported Rh, Pd and Pt single atom catalysts
Zhang, L.; Filot, I.A.W.; Su, Y.-Q..; Liu, J.X.; Hensen, E.J.M.
J. Phys. Chem. C, 2019, 123 (12), 7290-7298
Theoretical approach to predict stability of supported single-atom catalysts
Su, Y.; Wang, Y.; Liu, J.X.; Filot, I.A.W.; Alexopoulos, K.; Zhang, L.; Muravev, V.; Zijlstra, B.; Vlachos, D.; Hensen, E.J.M.
ACS Catal., 2019, 9 (4), 3289-3297
Quantum-chemical-based microkinetics simulations of syngas conversion over MoS2(100) surface
Fariduddin, F.; Filot, I.A.W.; Zijlstra, B.; Hensen, E.J.M.
Chemical Engineering Science, 2019, 198, 166-183

2018

Reversible Restructuring of Silver Particles during Ethylene Epoxidation
van Hoof, A.J.F.; Filot, I.A.W.; Friedrich, H.; Hensen, E.J.M.
ACS Catal., 2018, 8 (12), 11794-11800
Highly active and stable CH4 oxidation by substitution of Ce4+ by two Pd2+ ions in CeO2(111)
Su, Y.; Liu, J.; Filot, I.A.W.; Zhang, L.; Hensen, E.J.M.
ACS Catal., 2018, 8 (7), 6552-6559
Potential enthalpic energy of water in oils exploited to control supramolecular structure
van Zee, N.J.; Adelizzi, B.; Mabesoone, M.F.J.; Meng, X.; Aloi, A.; Zha, R.H.; Lutz, M.; Filot, I.A.W.; Palmans, A.R.A.; Meijer, E.W.
Nature, 2018, 558 (7708), 100-103
Transition metal doping of Pd(111) for the NO+CO reaction
Zhang, L.; Filot, I.A.W.; Su, Y.-Q.; Liu, J.-X.; Hensen, E.J.M.
J. Catal., 2018, 363, 154-163
Optimum Particle Size for Gold-Catalyzed CO Oxidation
Liu, J.-X.; Filot, I.A.W.; Su, Y.; Zijlstra, B.; Hensen, E.J.M.
J. Phys. Chem. C, 2018, 122 (5), 8327-8340
Quantum-Chemical DFT Study of Direct and H- and C-Assisted CO Dissociation on the X-Fe5C2 Hägg Carbide
Broos, R.J.P.; Zijlstra, B.; Filot, I.A.W.; Hensen, E.J.M.
J. Phys. Chem. C, 2018, 122 (18), 9929-9938
A Linear Scaling Relation for CO Oxidation on CeO2-Supported Pd
Liu, J.-X.; Su, Y.; Filot, I.A.W.; Hensen, E.J.M.
J. Am. Chem. Soc., 2018, 140 (13), 4580-4587
An active alkali-exchanged faujasite catalyst for para-xylene production via the one-pot Diels-Alder cycloaddition/dehydration reaction of 2,5-dimethylfuran with ethylene
Rohling, R.; Uslamin, E.A.; Zijlstra, B.; Tranca, I.; Filot, I.A.W.; Hensen, E.J.M.; Pidko, E.A.
ACS Catal., 2018, 8 (2), 760-769
Stable Pd-Doped Ceria Structures for CH4 Activation and CO Oxidation
Su, Y.-Q.; Filot, I.A.W.; Liu, J.-X.; Hensen, E.J.M.
ACS Catal., 2018, 8 (1), 75-80
Optimum Cu Nanoparticle Catalysts for CO2 Hydrogenation Towards Methanol
Zhang, X.; Liu, J.-X.; Zijlstra, B.; Filot, I.A.W.; Zhou, Z.; Sun, S.; Hensen, E.J.M.
Nano Energy, 2018, 43, 200-209
Mechanism of Carbon Monoxide Dissociation on a Cobalt Fischer-Tropsch Catalyst
Chen, W.; Zijlstra, B.; Filot, I.A.W.; Pestman, R.; Hensen, E.J.M.
ChemCatChem, 2018, 10 (1), 136-140

2017

Mechanism of Cobalt-Catalyzed CO Hydrogenation: 2. Fischer–Tropsch Synthesis
Chen, W.; Filot, I.A.W.; Pestman, R.; Hensen, E.J.M.
ACS Catal., 2017, 7 (12), 8061-8071
Mechanism of Cobalt-Catalyzed CO Hydrogenation: 1. Methanation
Chen, W.; Pestman, R.; Zijlstra, B.; Filot, I.A.W.; Hensen E.J.M.
ACS Catal., 2017, 7 (12), 8050–8060
Theoretical Study of Ripening Mechanisms of Pd Clusters on Ceria
Su, Y.-Q.; Liu, J.-X.; Filot, I.A.W.; Hensen, E.J.M.
Chem. Mater., 2017, 29 (21), 9456–9462
Unravelling the Pathway Complexity in Conformationally Flexible N-Centered Triarylamine Trisamides
Adelizzi, B.; Filot, I.A.W.; Palmans, A.R.A.; Meijer, E.W.
Chem. Eur. J., 2017, 23 (25), 6103-6110
CO oxidation on Rh-doped hexadecagold clusters
Liu, J.-X.; Zhiling L.; Filot, I.A.W.; Su, Y.; Tranca, I.; Hensen, E.J.M.
Catal. Sci. Technol., 2017, 7 (1), 75-78
Kinetic aspects of chain growth in Fischer-Tropsch synthesis
Filot, I.A.W.; Zijlstra, B.; Broos, R.J.P.; Chen, W.; Pestman, R.; Hensen, E.J.M.
Faraday Discuss., 2017, 197, 153-164

2016

Charge Transport over the Defective CeO2(111) Surface
Su, Y.-Q.; Filot, I.A.W.; Liu, J.-X.; Tranca, I.; Hensen, E.J.M.
Chem. Mater., 2016, 28 (16), 5652–5658
Identification of step-edge sites on Rh nanoparticles for facile CO dissociation
Ligthart, D.A.J.M.; Filot, I.A.W.; Almutairi, A.A.H.; Hensen, E.J.M.
Catalysis Communications, 2016, 77, 5-8

2015

A quantum-chemical DFT study of CO dissociation on Fe-promoted stepped Rh surfaces
Filot, I.A.W.; Fariduddin, F.; Broos, R.J.P.; Zijlstra, B.; Hensen, E.J.M.
Catal. Today, 2015, 275, 111–118
First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface
Filot, I.A.W.; Broos, R.J.P.; van Rijn, J.P.M.; van Heugten, G.J.H.A.; van Santen, R.A.; Hensen, E.J.M.
ACS Catal., 2015, 5, 5453-5467
Microkinetic Modeling of the Oxygen Reduction Reaction at the Pt(111)/Gas Interface
Donato, F.; Zhu, T.; Mueller, J.E.; Filot, I.A.W.; Hensen, E.J.M.; Jacob, T.
Catal. Lett., 2015, 145 (1), 451-457

2014

The Optimally Performing Fischer-Tropsch Catalyst
Filot, I.A.W.; van Santen, R.A.; Hensen, E.J.M.
Angew. Chem. Int. Ed., 2014, 53 (47), 12746–12750
Quantum chemistry of the Fischer–Tropsch reaction catalysed by a stepped ruthenium surface
Filot, I.A.W.; van Santen, R.A.; Hensen, E.J.M.
Catal. Sci. Technol., 2014, 4, 3129-3140
Correlating Fischer-Tropsch activity to Ru nanoparticle surface structure as probed by high-energy X-ray diffraction
Quek, X.Y.; Filot, I.A.W.; Pestman, R.; van Santen, R.A.; Petkov, V.; Hensen, E.J.M.
Chem. Comm., 2014, 50 (45), 6005-6008
Reactivity of CO on Carbon-Covered Cobalt Surfaces in Fischer-Tropsch Synthesis
Joos, L.; Filot, I.A.W.; Cottenier, S.; Hensen, E.J.M.; Waroquier, M.; van Speybroeck, V.; van Santen, R.A.
J. Phys. Chem. C, 2014, 118 (10), 5317-5327
Development of a benzimidazole-derived bidentate P,N-ligand for enantioselective iridium-catalyzed hydrogenations
Weemers, J.J.M.; Sypaseuth, F.D.; Bäuerlein, P.S.; van der Graaff, W.N.P.; Filot, I.A.W.; Lutz, M.; Müller, C.
Eur. J. Org. Chem., 2014, 2, 350-362

2013

Conformational Analysis of Chiral Supramolecular Aggregates: Modeling the Subtle Difference between Hydrogen and Deuterium
Nakano, Y.; Markvoort, A.J.; Cantekin, S.; Filot, I.A.W.; ten Eikelder, H.M.M.; Meijer, E.W.; Palmans, A.R.A.
J. Am. Chem. Soc., 2013, 135 (44), 16497-16506
Catalytic properties of extraframework iron-containing species in ZSM-5 for N2O decomposition
Li, G.; Pidko, E.A.; Filot, I.A.W.; van Santen, R.A.; Li, C.; Hensen, E.J.M.
J. Catal., 2013, 308, 386-397
Mechanism and microkinetics of the Fischer-Tropsch reaction
van Santen, R.A.; Markvoort, A.J.; Filot, I.A.W.; Ghouri, M.M. and Hensen, E.J.M.
Phys. Chem. Chem. Phys., 2013, 15 (40), 17038-17063
Self-healing systems based on disulfide-thiol exchange reactions
Pepels, M.P.F.; Filot, I.A.W.; Klumperman, L.; Goossens, J.G.P.
Pol. Chem., 2013, 4 (18), 4955-4965
Microkinetics of steam methane reforming on platinum and rhodium metal surfaces
Zhu, T.; van Grootel, P.W.; Filot, I.A.W.; Sun, S-G.; van Santen, R.A.; Hensen, E.J.M.
J. Catal., 2013, 297, 227-235

2012

The origin of isotope-induced helical-sense bias in supramolecular polymers of benzene-1,3,5-tricarboxamides
Filot, I.A.W.; Palmans, A.R.A.; Hilbers, P.A.J.; Hensen, E.J.M.; de Greef, T.F.A.; Pidko, E.A.
Phys. Chem. Chem. Phys., 2012, 14, 13997-14002

2011

Cooperative Two-Component Self-Assembly of Mono- And Ditopic Monomers
Smulders, M.M.J.; Nieuwenhuizen, M.M.L.; Grossman, M.; Filot, I.A.W.; Lee, C.C.; de Greef, T.F.A.; Schenning, A.P.H.J.; Palmans, A.R.A.; Meijer, E.W.
Macromolecules, 2011, 44 (16), 6581-6587
Size and Topological Effects of Rhodium Surfaces, Clusters and Nanoparticles on the Dissociation of CO
Filot, I.A.W.; Shetty, S.G.; Hensen, E.J.M.; van Santen, R.A.
J. Phys. Chem. C, 2011, 115 (29), 14204-14212

2010

Understanding Cooperativity in Hydrogen-Bond-Induced Supramolecular Polymerization: A Density Functional Theory Study
Filot, I.A.W.; Palmans, A.R.A.; Hilbers, P.A.J, van Santen, R.A.; Pidko, E.A.; de Greef, T.F.A.
J. Phys. Chem. B, 2010, 114 (43), 13667-13674
Dynamic Supramolecular Polymers Based on Benzene-1,3,5-tricarboxamides: The Influence of Amide Connectivity on Aggregate Stability and Amplification of Chirality
Stals, P.J.M.; Everts, J.C.; de Bruijn, R.; Filot, I.A.W.; Smulders, M.M.J.; Martín-Rapún, R.; Pidko, E.A.; de Greef, T.F.A.; Palmans, A.R.A.; Meijer, E.W.
Chem. Eur. J., 2010, 16, 810-821
Tuning the Extent of Chiral Amplification by Temperature in a Dynamic Supramolecular Polymer
Smulders, M.M.J.; Filot, I.A.W.; Leender, J.M.A.; van der Schoot, P.; Palmans, A.R.A.; Schenning, A.P.H.J.; Meijer, E.W.
J. Am. Chem. Soc., 2010, 132 (2), 611-619