Ivano Eligio Castelli

Research output

Research output per year 2008 2018 2020 2021 2022 2022

• 62 Journal article
• 4 Book chapter
• 4 Review
• 1 Ph.D. thesis
• 5 More
  • 1 Conference abstract in proceedings
  • 1 Conference abstract in journal
  • 1 Conference article
  • 1 Editorial
  • 1 Letter

Research output per year

Research output per year

Search results

• 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.

  Research output: Contribution to journal › Review › Research › peer-review

  Open Access

  File

  • Chemistry 100%
  • Lithium-ion batteries 45%
  • Genomics 44%
  • Time 20%
  • Application 17%
  16 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Perovskite 100%
  • water splitting 92%
  • Ferroelectricity 69%
  • Solar Cell 63%
  • perovskites 60%
  20 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • metal halides 100%
  • machine learning 94%
  • regression analysis 76%
  • perovskites 62%
  • predictions 40%

• Dynamic strain and switchable polarization: A pathway to enhance the oxygen evolution reaction on InSnO₂N

  Spezzati, C., Lan, Z. & Castelli, I. E., 2022, In: Journal of Catalysis. 413, p. 720-727 8 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen evolution reaction 100%
  • Polarization 47%
  • Strain 36%
  • oxygen 31%
  • polarization 28%

• 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.

  Research output: Contribution to journal › Editorial › Research › peer-review

  Open Access

  File
  15 Downloads (Pure)

• 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.

  Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

  • Machine learning 100%
  • Learning algorithms 99%
  • Set theory 65%
  • Solid electrolytes 48%
  • Open circuit voltage 41%

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Nanotubes 100%
  • Stoichiometry 97%
  • Optical properties 90%
  • Selenium 70%
  • Reaction Stoichiometry 59%
  1 Downloads (Pure)

• Observation of Biradical Spin Coupling through Hydrogen Bonds

  He, Y., Li, N., Castelli, I. E., Li, R., Zhang, Y., Zhang, X., Li, C., Wang, B., Gao, S., Peng, L., Hou, S., Shen, Z., Lü, J-T., Wu, K., Hedegård, P. & Wang, Y., 2022, In: Physical Review Letters. 128, 23, 6 p., 236401.

  Research output: Contribution to journal › Letter › Research › peer-review

  • hydrogen bonds 100%
  • cryogenic temperature 51%
  • electron spin 48%
  • acids 43%
  • energy transfer 39%

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Thermoelectricity 100%
  • film thickness 73%
  • Seebeck effect 62%
  • Seebeck Coefficient 57%
  • thin films 46%

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Cooling 100%
  • Nanocrystal 92%
  • Halide 86%
  • Phonon 76%
  • Band Gap 68%
  5 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Review › Research › peer-review

  Open Access

  File

  • Secondary batteries 100%
  • Genomics 39%
  • Health 27%
  142 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Review › Research › peer-review

  • battery 100%
  • Energy Storage 84%
  • Throughput 68%
  • energy storage 59%
  • Energy storage 57%

• 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.

  Research output: Contribution to journal › Review › Research › peer-review

  Open Access

  File

  • Charge transfer 100%
  • Electrode-Electrolyte Interface 97%
  • Spectroscopy 87%
  • Lithium-ion batteries 83%
  • Statistical Ensemble 77%
  142 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Rapid prototyping 43%
  • Experiments 28%
  • Throughput 27%
  • Strength 20%
  12 Downloads (Pure)
• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen vacancies 100%
  • flat surfaces 41%
  • oxygen 39%
  • Surface Reconstruction 35%
  • Surface reconstruction 33%
  89 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Cathodes 100%
  • Magnesium Atom 83%
  • Transition State 82%
  • Density functional theory 75%
  • Cathode 73%
  2 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Band structure 100%
  • Janus 98%
  • Nanotubes 90%
  • Electronic Band Structure 71%
  • nanotubes 68%
  243 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Information management 100%
  • Flow 69%
  • Open access 47%
  • Amount 46%
  • Finance 42%
  60 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • doped crystals 100%
  • Electrostriction 73%
  • Single Crystalline Solid 69%
  • Strain 68%
  • electrostriction 66%
  41 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxygen evolution reaction 100%
  • Ferroelectric materials 69%
  • Polarization 47%
  • Dioxygen 25%
  • Surface 16%

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Point defects 100%
  • Cesium 92%
  • Crystal Point Defect 83%
  • halides 69%
  • cesium 69%

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Excitons 100%
  • Self-Trapped Exciton 92%
  • Perovskite 77%
  • Single crystals 65%
  • halides 61%
  159 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  File

  • Lithium Fluoride 100%
  • Nanostructures 78%
  • Graphene 75%
  • Atoms 66%
  • Anodes 61%
  29 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Photodetectors 100%
  • Nanotubes 98%
  • Photoelectricity 86%
  • Photocurrents 64%
  • Strain 23%

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen evolution reaction 100%
  • Electrocatalysts 80%
  • Perovskite 72%
  • Catalysts 33%
  • Dioxygen 25%
  31 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Nanotubes 100%
  • Radius 60%
  • Driving Force 50%
  • Tube 37%
  • Force 33%
  25 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  File

  • Oxygen evolution reaction 100%
  • Ruthenium 79%
  • Iridium 77%
  • Catalysts 44%
  • Oxygen 42%
  23 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxygen evolution reaction 100%
  • Negative ions 71%
  • Doping (additives) 58%
  • Strain 36%
  • Density functional theory 26%
• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Perovskite solar cells 100%
  • Carrier lifetime 97%
  • Perovskite 84%
  • halides 66%
  • carrier lifetime 65%
  155 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • cerium oxides 100%
  • Cerium 68%
  • chemistry 61%
  • cations 60%
  • oxygen 43%
  30 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Intercalation 100%
  • Intercalation Compound 58%
  • Electrodes 51%
  • Cathode 48%
  • Diffusion Barrier 42%
  286 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Intercalation 100%
  • Intercalation Compound 58%
  • Electrodes 51%
  • Density functional theory 50%
  • Cathode materials 47%
  41 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Ionic conductivity 100%
  • Bismuth 88%
  • Oxygen 53%
  • Activation energy 34%
  • Dioxygen 32%
  167 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Electronic structure 100%
  • Perovskite 92%
  • Positive ions 55%
  • Electronic State 49%
  • Trap Density Measurement 34%

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Perovskite 100%
  • Electronic Properties 97%
  • Metal halides 95%
  • Electronic properties 88%
  • Metals 64%
  129 Downloads (Pure)

• Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures

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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxides 100%
  • Crystal defects 92%
  • Gibbs free energy 80%
  • Catalysis 77%
  • Metals 74%
  100 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Charge carriers 98%
  • Perovskite 89%
  • Doping (additives) 72%
  • halides 69%
  • Charge Carrier 62%
  94 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Reaction Intermediate 100%
  • Methanesulfonic Acid 82%
  • Work Function 73%
  • Proton 62%
  • Hydrogen 48%
  68 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Solar Cell 72%
  • Band Gap 63%
  • Polarization 63%
  • Domain walls 31%
  • Ferroelectric materials 27%
  354 Downloads (Pure)
• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Solid Electrolyte 100%
  • Deep learning 89%
  • Solid electrolytes 70%
  • Process Dynamics 59%
  • Experiments 35%
  1292 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen evolution reaction 100%
  • Thermodynamic properties 48%
  • Thermodynamic Property 46%
  • Catalysts 44%
  • Density functional theory 26%
  109 Downloads (Pure)

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen evolution reaction 100%
  • Perovskite 72%
  • Doping (additives) 58%
  • catalysts 48%
  • Catalysts 44%
  426 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen evolution reaction 100%
  • perovskite 93%
  • Perovskite 72%
  • Oxides 63%
  • Doping (additives) 58%
  176 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Electrocatalysis 100%
  • High-entropy alloys 82%
  • Reaction intermediates 24%
  • Electrocatalysts 20%
  • Catalyst activity 16%
  215 Downloads (Pure)

• 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

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Fluorspar 100%
  • Yttrium 88%
  • Tantalum 83%
  • Perovskite 83%
  • fluorite 73%
  54 Downloads (Pure)
• 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

  Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

  • water splitting 100%
  • screening 68%
  • solar energy 29%
  • electricity 29%
  • perovskites 21%

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Diffusion 100%
  • hydrogen 99%
  • Hydrogen 82%
  • interactions 64%
  • activation energy 34%
  224 Downloads (Pure)

• 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

  Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

  • Electrocatalysis 100%
  • Electronic structure 60%
  • Electrodes 41%
  • Phase diagrams 17%
  • Free energy 16%

• 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.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxygen evolution reaction 100%
  • catalysts 48%
  • Catalysts 44%
  • oxygen 31%
  • Dioxygen 25%

• 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

  Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Research › peer-review

  Open Access