Ivano Eligio Castelli

2022

A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+

Amici, J., Asinari, P., Ayerbe, E., Barboux, P., Bayle‐Guillemaud, P., Behm, R. J., Berecibar, M., Berg, E., Bhowmik, A., Bodoardo, S., Castelli, I. E., Cekic‐Laskovic, I., Christensen, R., Clark, S., Diehm, R., Dominko, R., Fichtner, M., Franco, A. A., Grimaud, A., Guillet, N. & 29 others, Hahlin, M., Hartmann, S., Heiries, V., Hermansson, K., Heuer, A., Jana, S., Jabbour, L., Kallo, J., Latz, A., Lorrmann, H., Løvvik, O. M., Lyonnard, S., Meeus, M., Paillard, E., Perraud, S., Placke, T., Punckt, C., Raccurt, O., Ruhland, J., Sheridan, E., Stein, H., Tarascon, JM., Trapp, V., Vegge, T., Weil, M., Wenzel, W., Winter, M., Wolf, A. & Edström, K., 2022, (Accepted/In press) In: Advanced Energy Materials. 42 p., 2102785.

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Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

Ludvigsen, A. C., Lan, Z. & Castelli, I. E., 2022, In: Materials. 15, 1, 9 p., 309.

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Bandgap prediction of metal halide perovskites using regression machine learning models

Vakharia, V., Castelli, I. E., Bhavsar, K. & Solanki, A., 2022, In: Physics Letters A. 422, 9 p., 127800.

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Editorial to the Special Issue: How to Reinvent the Ways to Invent the Batteries of the Future – the Battery 2030+ Large-Scale Research Initiative Roadmap

Edström, K., Ayerbe, E., Castelli, I. E., Cekic‐Laskovic, I., Dominko, R., Grimaud, A., Vegge, T. & Wentzel, W., 2022, In: Advanced Energy Materials. 12, 17, 4 p., 2200644.

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Generation of Computational Data Sets for Machine Learning Applied to Battery Materials

Bhowmik, A., Bölle, F. T., Castelli, I. E., Chang, J. H., Lastra, J. M. G., Mathiesen, N. R., Tygesen, A. S. & Vegge, T., 2022, Atomic-Scale Modelling of Electrochemical Systems. Melander, M. M., Laurila, T. T. & Laasonen, K. (eds.). Wiley, p. 329-354 26 p.

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Nanotubes from Ternary WS_2(1-x)Se_2x Alloys: Stoichiometry Modulated Tunable Optical Properties

Sreedhara, M. B., Miroshnikov, Y., Zheng, K., Houben, L., Hettler, S., Arenal, R., Pinkas, I., Sinha, S. S., Castelli, I. E. & Tenne, R., 2022, (Accepted/In press) In: Journal of the American Chemical Society. 13 p.

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On the thermoelectric properties of Nb-doped SrTiO₃ epitaxial thin films

Chatterjee, A., Lan, Z., Christensen, D. V., Bauitti, F., Morata, A., Chavez-Angel, E., Sanna, S., Castelli, I. E., Chen, Y., Tarancon, A. & Pryds, N., 2022, In: Physical Chemistry Chemical Physics. 24, 6, p. 3741-3748 8 p.

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Optimizing the quasi-equilibrium state of hot carriers in all-inorganic lead halide perovskite nanocrystals through Mn doping: fundamental dynamics and device perspectives

Meng, J., Lan, Z., Lin, W., Liang, M., Zou, X., Zhao, Q., Geng, H., Castelli, I. E., Canton, S. E., Pullerits, T. & Zheng, K., 2022, In: Chemical Science. 13, 6, p. 1734-1745 12 p.

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Rechargeable Batteries of the Future—The State of the Art from a BATTERY 2030+ Perspective

Fichtner, M., Edström, K., Ayerbe, E., Berecibar, M., Bhowmik, A., Castelli, I. E., Clark, S., Dominko, R., Erakca, M., Franco, A. A., Grimaud, A., Horstmann, B., Latz, A., Lorrmann, H., Meeus, M., Narayan, R., Pammer, F., Ruhland, J., Stein, H., Vegge, T. & 1 others, Weil, M., 2022, (Accepted/In press) In: Advanced Energy Materials. 19 p., 2102904.

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Towards autonomous high-throughput multiscale modelling of battery interfaces

Deng, Z., Kumar, V., Bölle, F. T., Caro, F., Franco, A. A., Castelli, I. E., Canepa, P. & Seh, Z. W., 2022, In: Energy and Environmental Science. 15, p. 579-594 16 p.

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Understanding Battery Interfaces by Combined Characterization and Simulation Approaches: Challenges and Perspectives

Atkins, D., Ayerbe, E., Benayad, A., Capone, F. G., Capria, E., Castelli, I. E., Cekic‐Laskovic, I., Ciria, R., Dudy, L., Edström, K., Johnson, M. R., Li, H., Lastra, J. M. G., De Souza, M. L., Meunier, V., Morcrette, M., Reichert, H., Simon, P., Rueff, JP., Sottmann, J. & 2 others, Wenzel, W. & Grimaud, A., 2022, (Accepted/In press) In: Advanced Energy Materials. 23 p., 2102687.

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Workflow Engineering in Materials Design within the BATTERY 2030+ Project

Schaarschmidt, J., Yuan, J., Strunk, T., Kondov, I., Huber, S. P., Pizzi, G., Kahle, L., Bölle, F. T., Castelli, I. E., Vegge, T., Hanke, F., Hickel, T., Neugebauer, J., Rêgo, C. R. C. & Wenzel, W., 2022, (Accepted/In press) In: Advanced Energy Materials. 14 p., 2102638.

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2021

Atomic-Scale Observation of Oxygen Vacancy-Induced Step Reconstruction in WO₃

Meng, J., Lan, Z., Castelli, I. E. & Zheng, K., 2021, In: Journal of Physical Chemistry C. 125, 15, p. 8456–8460

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Automatic migration path exploration for multivalent battery cathodes using geometrical descriptors

Bölle, F. T., Bhowmik, A., Vegge, T., García Lastra, J. M. & Castelli, I. E., 2021, In: Batteries and Supercaps. 4, 9, p. 1516-1524 9 p.

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Band structure of MoSTe Janus nanotubes

Guldberg Mikkelsen, A. E., Bölle, F. T., Thygesen, K. S., Vegge, T. & Castelli, I. E., 2021, In: Physical Review Materials. 5, 1, 6 p., 014002.

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Data Management Plans: the Importance of Data Management in the BIG‐MAP Project

Castelli, I. E., Arismendi-Arrieta, D. J., Bhowmik, A., Cekic-Laskovic, I., Clark, S., Dominko, R., Flores, E., Flowers, J., Ulvskov Frederiksen, K., Friis, J., Grimaud, A., Vels Hansen, K., Hardwick, L. J., Hermansson, K., Königer, L., Lauritzen, H., Le Cras, F., Li, H., Lyonnard, S., Lorrmann, H. & 10 others, Marzari, N., Niedzicki, L., Pizzi, G., Rahmanian, F., Stein, H., Uhrin, M., Wenzel, W., Winter, M., Wölke, C. & Vegge, T., 2021, In: Batteries and Supercaps. 4, 12, p. 1803-1812 10 p.

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Electromechanically active pairs dynamics in Gd-doped ceria single crystal

Santucci, S., Zhang, H., Kabir, A., Marini, C., Sanna, S., Han, J. K., Ulbrich, G., Heppke, E. M., Castelli, I. E. & Esposito, V., 2021, In: Physical Chemistry Chemical Physics. 23, 19, p. 11233-11239 7 p.

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Enhancing Oxygen Evolution Reaction Activity by Using Switchable Polarization in Ferroelectric InSnO₂N

Lan, Z., Småbråten, D. R., Xiao, C., Vegge, T., Aschauer, U. & Castelli, I. E., 2021, In: ACS Catalysis. 11, 20, p. 12692-12700 9 p.

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Exploring the Intrinsic Point Defects in Cesium Copper Halides

Lan, Z., Meng, J., Zheng, K. & Castelli, I. E., 2021, In: Journal of Physical Chemistry C. 125, 2, p. 1592-1598

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Free Carriers versus Self-Trapped Excitons at Different Facets of Ruddlesden-Popper Two-Dimensional Lead Halide Perovskite Single Crystals

Liang, M., Lin, W., Zhao, Q., Zou, X., Lan, Z., Meng, J., Shi, Q., Castelli, I. E., Canton, S. E., Pullerits, T. & Zheng, K., 2021, In: The Journal of Physical Chemistry Letters. 12, 20, p. 4965-4971

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Influence of the Artificial Nanostructure on the LiF Formation at the Solid–Electrolyte Interphase of Carbon-Based Anodes

Svane, K. L., Zimmer Lefmann, S., Schousboe Vilmann, M., Rossmeisl, J. & Castelli, I. E., 2021, In: Applied Energy Materials. 4, 1, p. 35–41

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Nonlinear Photoelectric Properties by Strained MoS₂ and SnO₂ Core‐Shell Nanotubes for Flexible Visible Light Photodetectors

Han, J. K., Song, D. S., Lim, Y. R., Agbenyeke, R. E., Castelli, I. E., Esposito, V., Kim, S. Y., Bu, S. D., Song, W., Myung, S., Lee, S. S. & Lim, J., 2021, In: Advanced Materials Technologies. 6, 5, 8 p., 2001105.

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Oxygen evolution reaction activity and underlying mechanism of perovskite electrocatalysts at different pH

Kim, B-J., Fabbri, E., Borlaf, M., Abbott, D. F., Castelli, I. E., Nachtegaal, M., Graule, T. & Schmidt, T. J., 2021, In: Materials Advances. 2, 1, p. 345-355

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Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

Bölle, F. T., Mikkelsen, A. E. G., Thygesen, K. S., Vegge, T. & Castelli, I. E., 2021, In: npj Computational Materials. 7, 1, 8 p., 41.

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Synergistic effects in oxygen evolution activity of mixed iridium-ruthenium pyrochlores

Pittkowski, R. K., Abbott, D. F., Nebel, R., Divanis, S., Fabbri, E., Castelli, I. E., Schmidt, T. J., Rossmeisl, J. & Krtil, P., 2021, In: Electrochimica Acta. 366, 11 p., 137327.

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Theoretical Insight on Anion Ordering, Strain, and Doping Engineering of the Oxygen Evolution Reaction in BaTaO₂N

Lan, Z., Vegge, T. & Castelli, I. E., 2021, In: Chemistry of Materials. 33, 9, p. 3297-3303

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2020

Air Stable, High Efficiency, Pt‐Based Halide Perovskite Solar Cells with Long Carrier Lifetimes

Schwartz, D., Murshed, R., Larson, H., Usprung, B., Soltanmohamad, S., Pandey, R., Barnard, E. S., Rockett, A., Hartmann, T., Castelli, I. E. & Bansal, S., 2020, In: Physica Status Solidi. Rapid Research Letters. 14, 8, 8 p., 2000182.

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Atomic-scale insights into electro-steric substitutional chemistry of cerium oxide

Zhang, H., Castelli, I. E., Santucci, S., Sanna, S., Pryds, N. & Esposito, V., 2020, In: Physical Chemistry Chemical Physics. 22, 38, p. 21900-21908

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Autonomous discovery of materials for intercalation electrodes

Bolle, F. T., Mathiesen, N. R., Juul Nielsen, A., Vegge, T., García Lastra, J. M. & Castelli, I. E., 2020, In: Batteries and Supercaps. 3, 6, p. 488-498

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Cover Picture: Autonomous Discovery of Materials for Intercalation Electrodes (Batteries & Supercaps 6/2020)

Bölle, F. T., Mathiesen, N. R., Nielsen, A. J., Vegge, T., García Lastra, J. M. & Castelli, I. E., 2020, In: Batteries and Supercaps. 3, 6, p. 470-470

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Effect of high oxygen deficiency in nano-confined bismuth sesquioxide

Sanna, S., Fiordaliso, E. M., Kasama, T., Castelli, I. E. & Esposito, V., 2020, In: Journal of Physics: Energy. 2, 8 p., 024010.

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Electronic Structure and Trap States of Two-Dimensional Ruddlesden-Popper Perovskites with the Relaxed Goldschmidt Tolerance Factor

Liang, M., Lin, W., Lan, Z., Meng, J., Zhao, Q., Zou, X., Castelli, I. E., Pullerits, T., Canton, S. E. & Zheng, K., 2020, In: Acs Applied Electronic Materials. 2, 5, p. 1402-1412

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Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network

Saidi, W. A., Shadid, W. & Castelli, I. E., 2020, In: n p j Computational Materials. 6, 1, 7 p., 36.

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Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures

Esposito, V. & Castelli, I. E., 2020, In: Advanced Materials Interfaces. 7, 13, 1902090.

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Modulating Charge-Carrier Dynamics in Mn-Doped All-Inorganic Halide Perovskite Quantum Dots through the Doping-Induced Deep Trap States

Meng, J., Lan, Z., Abdellah, M., Yang, B., Mossin, S., Liang, M., Naumova, M., Shi, Q., Gutierrez Alvarez, S. L., Liu, Y., Lin, W., Castelli, I. E., Canton, S. E., Pullerits, T. & Zheng, K., 2020, In: Journal of Physical Chemistry Letters. 11, p. 3705-3711

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The role of an interface in stabilizing reaction intermediates for hydrogen evolution in aprotic electrolytes

Castelli, I. E., Zorko, M., Østergaard, T. M., Martins, P. F. B. D., Lopes, P. P., Antonopoulos, B. K., Maglia, F., Markovic, N. M., Strmcnik, D. & Rossmeisl, J., 2020, In: Chemical Science. 11, 15, p. 3914-3922

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Towards Photoferroic Materials by Design: Recent Progresses and Perspective

Castelli, I. E., Olsen, T. & Chen, Y., 2020, In: Journal of Physics: Energy. 2, 1, 11 p., 011001.

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2019

A Perspective on Inverse Design of Battery Interphases using Multi-scale Modelling, Experiments and Generative Deep Learning

Bhowmik, A., Castelli, I. E., García-Lastra, J. M., Jørgensen, P. B., Winther, O. & Vegge, T., 2019, In: Energy Storage Materials. 21, p. 446-456

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Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties

Abbott, D. F., Pittkowski, R. K., Macounová, K., Nebel, R., Marelli, E., Fabbri, E., Castelli, I. E., Krtil, P. & Schmidt, T. J., 2019, In: ACS Applied Materials and Interfaces. 11, 41, p. 37748-37760

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Fe-Doping in Double Perovskite PrBaCo2(1-x)Fe2xO6-δ: Insights into Structural and Electronic Effects to Enhance Oxygen Evolution Catalyst Stability

Kim, B-J., Fabbri, E., Castelli, I. E., Borlaf, M., Graule, T., Nachtegaal, M. & Schmidt, T. J., 2019, In: Catalysts. 9, 3, 17 p., 263.

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Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction

Kim, B-J., Fabbri, E., Abbott, D. F., Cheng, X., Clark, A. H., Nachtegaal, M., Borlaf, M., Castelli, I. E., Graule, T. & Schmidt, T. J., 3 Apr 2019, In: Journal of the American Chemical Society. 141, 13, p. 5231-5240

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High-Entropy Alloys as a Discovery Platform for Electrocatalysis

Batchelor, T. A. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W. & Rossmeisl, J., 2019, In: Joule. 3, 3, p. 834-845

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Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation

Si, W., Tehrani, Z. P., Haydous, F., Marzari, N., Castelli, I. E., Pergolesi, D. & Lippert, T., 2019, In: The Journal of Physical Chemistry Part C. 123, 43, p. 26211-26217

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2018

Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splitting

Castelli, I. E., Kuhar, K., Pandey, M. & Jacobsen, K. W., 2018, Advances in Photoelectrochemical Water Splitting : Theory, Experiment and Systems Analysis. Royal Society of Chemistry, p. 62-99

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Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

Castelli, I. E., Soriga, S. G. & Man, I. C., 2018, In: Journal of Chemical Physics. 149, 3, 7 p., 034704.

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Fundamental Atomic Insight in Electrocatalysis

Bagger, A., Castelli, I. E., Hangaard Hansen, M. & Rossmeisl, J., 2018, Handbook of Materials Modeling: Applications: Current and Emerging Materials. Andreoni, W. & Yip, S. (eds.). Springer, p. 1-31

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Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba_0.5Sr_0.5Co_0.8Fe_0.2O_2+δ and PrBaCo₂O_5+δ

Kim, B-J., Cheng, X., Abbott, D. F., Fabbri, E., Bozza, F., Graule, T., Castelli, I. E., Wiles, L., Danilovic, N., Ayers, K. E., Marzari, N. & Schmidt, T. J., 2018, In: Advanced Functional Materials. 28, 45, 10 p., 1804355.

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New water treatment research activities at DTU Energy

Grivel, J-C., Zhang, W., Sudireddy, B. R., Søndergaard, R. R., Castelli, I. E., Kaiser, A. & Ramousse, S., 2018, Sustain Conference 2018: Creating Technology for a Sustainable Society. C. M. & K. M. (eds.). Lyngby, Denmark: Technical University of Denmark, 1 p. W-5

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Oxidation of Ethylene Carbonate on Li Metal Oxide Surfaces

Østergaard, T. M., Giordano, L., Castelli, I. E., Maglia, F., Antonopoulos, B. K., Shao-Horn, Y. & Rossmeisl, J., 2018, In: Journal of Physical Chemistry C. 122, 19, p. 10442-10449

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Precision and efficiency in solid-state pseudopotential calculations

Prandini, G., Marrazzo, A., Castelli, I. E., Mounet, N. & Marzari, N., 2018, In: n p j Computational Materials. 4, 1, 13 p.

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Ivano Eligio Castelli

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