Institut for Fysik og Astronomi

Aarhus Universitets segl

Publications

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Kempen, L. H. E., Nielsen, M. J. & Andersen, M. (2025). Breaking scaling relations with inverse catalysts: a machine learning exploration of trends in CO2 hydrogenation energy barriers. https://arxiv.org/abs/2504.16493
Kempen, L. H. E., Nielsen, M. J. & Andersen, M. (2025). Breaking Scaling Relations with Inverse Catalysts: A Machine Learning Exploration of Trends in CO2-to-Formate Energy Barriers. ACS Catalysis, 15(21), 17635-17644. https://doi.org/10.1021/acscatal.5c05872
Nielsen, M. J., Kempen, L. H. E., de Neergaard Ravn, J., Cheula, R. & Andersen, M. (2025). Interpretable machine learned predictions of adsorption energies at the metal-oxide interface. Journal of Chemical Physics, 163(4), Artikel 044708. https://doi.org/10.1063/5.0282674
Kempen, L. H. E. & Andersen, M. (2025). Inverse catalysts: tuning the composition and structure of oxide clusters through the metal support. npj Computational Materials, 11(1), Artikel 8. https://doi.org/10.1038/s41524-024-01507-z
Cheula, R. & Andersen, M. (2025). Transition States Energies from Machine Learning: An Application to Reverse Water-Gas Shift on Single-Atom Alloys. ACS Catalysis, 15(13), 11377-11388. https://doi.org/10.1021/acscatal.5c02818
Mikkelsen, N. M., Lamberts, T. & Andersen, M. (2025). Trends in Structure and IR Spectra of Mixed H2O/CO2 Ices of Astrochemical Relevance. ACS Earth and Space Chemistry, 9(3), 627-637. https://doi.org/10.1021/acsearthspacechem.4c00353
Jensen, S., Cheula, R., Hedevang, M., Andersen, M. & Lauritsen, J. V. (2024). Role of Cu Oxide and Cu Adatoms in the Reactivity of CO2 on Cu(110). Angewandte Chemie - International Edition, 63(33), Artikel e202405554. https://doi.org/10.1002/anie.202405554
Cheula, R., Tran, T. A. M. Q. & Andersen, M. (2024). Unraveling the Effect of Dopants in Zirconia-Based Catalysts for CO2 Hydrogenation to Methanol. ACS Catalysis, 14(17), 13126-13135. https://doi.org/10.1021/acscatal.4c03206
Mammen, M., Jensen, S., Andersen, M. & Lauritsen, J. V. (2023). Atomic-Scale Site Characterization of Cu-Zn Exchange on Cu(111). Journal of Physical Chemistry C, 127(6), 3268-3275. https://doi.org/10.1021/acs.jpcc.2c08049
Andersen, M. & Slavensky, A. M. (2023). Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains. Journal of Chemical Physics, 159(4), Artikel 044711. https://doi.org/10.1063/5.0156311
Andersen, M. (2023). Machine learning speeds up search for surface structure. Nature Computational Science, 3(12), 1009-1010. https://doi.org/10.1038/s43588-023-00575-3
Andersen, M. (2023). Revelations of the d band. Nature Catalysis, 6(6), 460-461. https://doi.org/10.1038/s41929-023-00964-x
Kristensen, L. G., Amdisen, M. B., Andersen, M. & Jensen, T. R. (2023). Synthesis, Structure and Mg2+ Ionic Conductivity of Isopropylamine Magnesium Borohydride. Inorganics, 11(1), Artikel 17. https://doi.org/10.3390/inorganics11010017
Boix, V., Xu, W., D'Acunto, G., Stubbe, J., Gallo, T., Døvre Strømsheim, M., Zhu, S., Scardamaglia, M., Shavorskiy, A., Reuter, K., Andersen, M. & Knudsen, J. (2022). Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis. Journal of Physical Chemistry C, 126(33), 14116–14124. https://doi.org/10.1021/acs.jpcc.2c02293
Gao, H., Belova, V., La Porta, F., Cingolani, J. S., Andersen, M., Saedi, M., Konovalov, O. V., Jankowski, M., Heenen, H. H., Groot, I. M. N., Renaud, G. & Reuter, K. (2022). Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science, 9(36), Artikel 2204684. https://doi.org/10.1002/advs.202204684
Villadsen, T., Ligterink, N. F. W. & Andersen, M. (2022). Predicting binding energies of astrochemically relevant molecules via machine learning. Astronomy and Astrophysics, 666, Artikel A45. https://doi.org/10.1051/0004-6361/202244091
Xu, W., Reuter, K. & Andersen, M. (2022). Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nature Computational Science, 2(7), 443-450. https://doi.org/10.1038/s43588-022-00280-7
Deimel, M., Prats, H., Seibt, M., Reuter, K. & Andersen, M. (2022). Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis, 12(13), 7907-7917. https://doi.org/10.1021/acscatal.2c02353
Grånäs, E., Schröder, U. A., Arman, M. A., Andersen, M., Gerber, T., Schulte, K., Andersen, J. N., Michely, T., Hammer, B. & Knudsen, J. (2022). Water Chemistry beneath Graphene: Condensation of a Dense OH-H2O Phase under Graphene. Journal of Physical Chemistry C, 126(9), 4347-4354. https://doi.org/10.1021/acs.jpcc.1c10289
Andersen, M. & Reuter, K. (2021). Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research, 54(12), 2741-2749. https://doi.org/10.1021/acs.accounts.1c00153
Auer, A., Andersen, M., Wernig, E. M., Hörmann, N. G., Buller, N., Reuter, K. & Kunze-Liebhäuser, J. (2021). Author Correction: Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte (Nature Catalysis, (2020), 3, 10, (797-803), 10.1038/s41929-020-00505-w). Nature Catalysis, 4(1), 89. https://doi.org/10.1038/s41929-020-00565-y
Xu, W., Andersen, M. & Reuter, K. (2021). Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity. ACS Catalysis, 11(2), 734-742. https://doi.org/10.1021/acscatal.0c04170
Tsakonas, C., Manikas, A. C., Andersen, M., Dimitropoulos, M., Reuter, K. & Galiotis, C. (2021). In situ kinetic studies of CVD graphene growth by reflection spectroscopy. Chemical Engineering Journal, 421, 129434. Artikel 129434. https://doi.org/10.1016/j.cej.2021.129434
Jankowski, M., Saedi, M., La Porta, F., Manikas, A. C., Tsakonas, C., Cingolani, J. S., Andersen, M., De Voogd, M., Van Baarle, G. J. C., Reuter, K., Galiotis, C., Renaud, G., Konovalov, O. V. & Groot, I. M. N. (2021). Real-Time Multiscale Monitoring and Tailoring of Graphene Growth on Liquid Copper. ACS Nano, 15(6), 9638-9648. https://doi.org/10.1021/acsnano.0c10377
Deimel, M., Reuter, K. & Andersen, M. (2020). Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis, 10(22), 13729-13736. https://doi.org/10.1021/acscatal.0c04045
Cingolani, J. S., Deimel, M., Köcher, S., Scheurer, C., Reuter, K. & Andersen, M. (2020). Interface between graphene and liquid Cu from molecular dynamics simulations. Journal of Chemical Physics, 153(7), Artikel 074702. https://doi.org/10.1063/5.0020126
Auer, A., Andersen, M., Wernig, E. M., Hörmann, N. G., Buller, N., Reuter, K. & Kunze-Liebhäuser, J. (2020). Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte. Nature Catalysis, 3(10), 797-803. https://doi.org/10.1038/s41929-020-00505-w
Andersen, M., Cingolani, J. S. & Reuter, K. (2019). Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces. Journal of Physical Chemistry C, 123(36), 22299-22310. https://doi.org/10.1021/acs.jpcc.9b05642
Andersen, M., Panosetti, C. & Reuter, K. (2019). A practical guide to surface kinetic Monte Carlo simulations. Frontiers in Chemistry, 7(APR), Artikel 202. https://doi.org/10.3389/fchem.2019.00202
Andersen, M., Levchenko, S. V., Scheffler, M. & Reuter, K. (2019). Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis, 9(4), 2752-2759. https://doi.org/10.1021/acscatal.8b04478
Jorgensen, A. L., Duncan, D. A., Kastorp, C. F. P., Kyhl, L., Tang, Z., Bruix, A., Andersen, M., Hammer, B., Lee, T.-L., Hornekaer, L. & Balog, R. (2019). Chemically-resolved determination of hydrogenated graphene-substrate interaction. Physical Chemistry Chemical Physics, 21(25), 13462-13466. https://doi.org/10.1039/c9cp02059d
Bruix, A., Margraf, J. T., Andersen, M. & Reuter, K. (2019). First-principles-based multiscale modelling of heterogeneous catalysis. Nature Catalysis, 2(8), 659-670. https://doi.org/10.1038/s41929-019-0298-3
Balog, R., Cassidy, A., Jørgensen, J. H., Hansen, L. K., Andersen, M., Grubisic Cabo, A., Ravani, F., Bignardi, L., Lacovig, P., Lizzit, S. & Hornekær, L. (2019). Hydrogen interaction with graphene on Ir(1 1 1): a combined intercalation and functionalization study. Journal of Physics: Condensed Matter, 31(8), Artikel 085001. https://doi.org/10.1088/1361-648X/aaf76b
Andersen, M., Yu, X., Kick, M., Wang, Y., Wöll, C. & Reuter, K. (2018). Infrared Reflection-Absorption Spectroscopy and Density Functional Theory Investigations of Ultrathin ZnO Films Formed on Ag(111). Journal of Physical Chemistry C, 122(9), 4963-4971. https://doi.org/10.1021/acs.jpcc.8b00158
Johansson, N., Andersen, M., Monya, Y., Andersen, J. N., Kondoh, H., Schnadt, J. & Knudsen, J. (2017). Ambient pressure phase transitions over Ir(1 1 1) at the onset of CO oxidation. Journal of Physics Condensed Matter, 29(44), Artikel 444002. https://doi.org/10.1088/1361-648X/aa8a44
Andersen, M., Plaisance, C. P. & Reuter, K. (2017). Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo. Journal of Chemical Physics, 147(15), Artikel 152705. https://doi.org/10.1063/1.4989511
Reuter, K., Plaisance, C. P., Oberhofer, H. & Andersen, M. (2017). Perspective: On the active site model in computational catalyst screening. Journal of Chemical Physics, 146(4), Artikel 040901. https://doi.org/10.1063/1.4974931
Andersen, M., Medford, A. J., Nørskov, J. K. & Reuter, K. (2017). Scaling-Relation-Based Analysis of Bifunctional Catalysis: the Case for Homogeneous Bimetallic Alloys. ACS Catalysis, 7(6), 3960-3967. https://doi.org/10.1021/acscatal.7b00482
Andersen, M., Medford, A. J., Nørskov, J. K. & Reuter, K. (2016). Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie - International Edition, 55(17), 5210-5214. https://doi.org/10.1002/anie.201601049
Verbiest, G. J., Stampfer, C., Huber, S. E., Andersen, M. & Reuter, K. (2016). Interplay between nanometer-scale strain variations and externally applied strain in graphene. Physical Review B, 93(19), Artikel 195438. https://doi.org/10.1103/PhysRevB.93.195438
Skov, A. W., Andersen, M., Thrower, J. D., Jorgensen, B., Hammer, B. & Hornekaer, L. (2016). The influence of coronene super-hydrogenation on the coronene-graphite interaction. Journal of Chemical Physics, 145(17), Artikel 174708. https://doi.org/10.1063/1.4966259
Dappe, Y. J., Andersen, M., Balog, R., Hornekær, L. & Bouju, X. (2015). Adsorption and STM imaging of polycyclic aromatic hydrocarbons on graphene. Physical Review B, 91(4), Artikel 045427. https://doi.org/10.1103/PhysRevB.91.045427
Bruix, A., Fuchtbauer, H. G., Tuxen, A. K., Walton, A. S., Andersen, M., Porsgaard, S., Besenbacher, F., Hammer, B. & Lauritsen, J. V. (2015). In Situ Detection of Active Edge Sites in Single-Layer MoS2 Catalysts. A C S Nano, 9(9), 9322-9330. https://doi.org/10.1021/acsnano.5b03199
Andersen, M. (2014). Graphene and polycyclic aromatic hydrocarbons modeled with density functional theory.
Ulstrup, S., Andersen, M., Bianchi, M., Barreto, L., Hammer, B., Hornekær, L. & Hofmann, P. (2014). Sequential Oxygen and Alkali Intercalation of Epitaxial Graphene on Ir(111): Enhanced Many-Body Effects and Formation of pn-interfaces. 2D materials, 1, Artikel 025002.
Andersen, M., Hornekær, L. & Hammer, B. (2014). Understanding intercalation structures formed under graphene on Ir(111). Physical Review B - Condensed Matter and Materials Physics, 90(15), Artikel 155428. https://doi.org/10.1103/PhysRevB.90.155428
Nilsson, L., Andersen, M., Hammer, B., Stensgaard, I. & Hornekær, L. (2013). Breakdown of the Graphene Coating Effect under Sequential Exposure to O2 and H2S. The Journal of Physical Chemistry Letters, 4(21), 3770-3774. https://doi.org/10.1021/jz402054e
Arman, M. A., Andersen, M., Granas, E., Gerber, T., Hammer, B., Schnadt, J., Andersen, J. N., Michely, T. & Knudsen, J. (2013). CO intercalation of graphene on Ir(111) in the millibar regime. The Journal of Physical Chemistry Part C, 117(32), 16438-16447. https://doi.org/10.1021/jp4043045
Balog, R., Andersen, M., Jørgensen, B., Sljivancanin, Z., Hammer, B., Baraldi, A., Larciprete, R., Hofmann, P., Hornekær, L. & Lizzit, S. (2013). Controlling Hydrogenation of Graphene on Ir(111). A C S Nano, 7(5), 3823–3832. https://doi.org/10.1021/nn400780x
Thrower, J. D., Friis, E. E., Skov, A. L., Nilsson, L., Andersen, M., Ferrighi, L., Jørgensen, B., Baouche, S., Balog, R., Hammer, B. & Hornekær, L. (2013). Interaction between coronene and graphite from temperature-programmed desorption and DFT-vdW calculations: Importance of entropic effects and insights into graphite interlayer binding. The Journal of Physical Chemistry Part C, 117(26), 13520-13529. https://doi.org/10.1021/jp404240h

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Revideret 29.01.2024
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Mie Andersen