Ivano Eligio Castelli

Research Output

Research Output per year

2008 2021

• 41 Journal article
• 3 Book chapter
• 1 Ph.D. thesis
• 1 Conference abstract in proceedings
• 2 More
  • 1 Conference abstract in journal
  • 1 Conference article

Research Output per year

Research Output per year

Search results

• 2021

  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, 137327.

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

  • pyrochlore
  • Iridium
  • Ruthenium
  • Catalysts
  • Oxygen
• 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

  • perovskite
  • Perovskite solar cells
  • Carrier lifetime
  • Perovskite
  • halides

• 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

  • ceric oxide
  • cerium oxides
  • Cations
  • chemistry
  • cations

• 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

  • intercalation
  • electric batteries
  • electrodes
  • cathodes
  • prototypes

• 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

  • battery
  • electrode
  • material
  • thermodynamics
  • kinetics

• 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

  • hypoxia
  • ion currents
  • bismuth
  • energy technology
  • conductors
  128 Downloads (Pure)

• 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
  • Perovskite
  • Electronic Properties
  • Metal halides
  • Electronic properties
  71 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

  • Oxides
  • Crystal defects
  • Gibbs free energy
  • Catalysis
  • Metals

• 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

  • perovskite
  • Charge carriers
  • Semiconductor quantum dots
  • Perovskite
  • Doping (additives)

• 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 intermediates
  • Electromagnetic compatibility
  • Hydrogen
  • methanesulfonic acid
  • Protons
  46 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

  • Domain walls
  • Ferroelectric materials
  • Energy gap
  • Polarization
  • Throughput
  237 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

  • Deep learning
  • Solid electrolytes
  • Experiments
  • Blueprints
  • Secondary batteries
  784 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

  • pyrochlore
  • Thermodynamic properties
  • Catalysts
  • Oxygen
  • Density functional theory
  30 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

  • perovskite
  • Perovskite
  • Doping (additives)
  • catalysts
  • perovskites
  374 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

  • perovskite
  • Perovskite
  • Oxides
  • Doping (additives)
  • Catalysts
  117 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
  • High-entropy alloys
  • Reaction intermediates
  • Electrocatalysts
  • Catalyst activity
  125 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

  • perovskite
  • Fluorspar
  • Yttrium
  • Tantalum
  • Perovskite
  27 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
  • screening
  • solar energy
  • electricity
  • perovskites

• 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

  • Hydrogen
  • hydrogen
  • interactions
  • Activation energy
  • Density functional theory
  157 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
  • Electronic structure
  • Electrodes
  • Phase diagrams
  • Free energy

• 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

  • catalysts
  • Catalysts
  • Oxygen
  • oxygen
  • perovskite

• New water treatment research activities at DTU Energy

  Grivel, J-C., Zhang, W. A., 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

• 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

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

  • ethylene carbonate
  • Oxides
  • Carbonates
  • carbonates
  • Ethylene

• 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.

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

  Open Access

  File

  • Pseudopotential
  • Libraries
  • Equation of State
  • Equations of state
  • Verification and Validation
  271 Downloads (Pure)
• 2017

  Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba₂In₂O₅ Thin Films

  Fluri, A., Gilardi, E., Karlsson, M., Roddatis, V., Bettinelli, M., Castelli, I. E., Lippert, T. & Pergolesi, D., 2017, In : The Journal of Physical Chemistry Part C. 121, 40, p. 21797–21805

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

  Open Access

  File

  • Epitaxial films
  • Protons
  • oxygen ions
  • Thin films
  • Ions
  232 Downloads (Pure)

• Computational High-throughput Screening for Solar Energy Materials

  Castelli, I. E., Thygesen, K. S. & Jacobsen, K. W., 2017, Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications. CRC Press, 30 p.

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

  Open Access

  File
  398 Downloads (Pure)

• Defect Chemistry and Electrical Conductivity of Sm-Doped La_1-xSr_xCoO_3-δ for Solid Oxide Fuel Cells

  Björketun, M., Castelli, I. E., Rossmeisl, J., Olsen, T., Ukai, K., Kato, M., Dennler, G. & Jacobsen, K. W., 2017, In : The Journal of Physical Chemistry Part C. 121, 28, p. 15017-15027 11 p.

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

  • solid oxide fuel cells
  • Electric Conductivity
  • Doping (additives)
  • Solid oxide fuel cells (SOFC)
  • chemistry
• 2015

  Band-gap engineering of functional perovskites through quantum confinement and tunneling

  Castelli, I. E., Pandey, M., Thygesen, K. S. & Jacobsen, K. W., 2015, In : Physical Review B. 91, 16, 6 p., 165309.

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

  Open Access

  File

  • Quantum confinement
  • perovskite
  • Perovskite
  • Energy gap
  • perovskites
  465 Downloads (Pure)

• Calculated optical absorption of different perovskite phases

  Castelli, I. E., Thygesen, K. S. & Jacobsen, K. W., 2015, In : Journal of Materials Chemistry A. 3, 23, p. 12343-12349 7 p.

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

  • perovskite
  • Light absorption
  • Perovskite
  • Energy gap
  • Oxides

• Strain sensitivity of band gaps of Sn-containing semiconductors

  Li, H., Castelli, I. E., Thygesen, K. S. & Jacobsen, K. W., 2015, In : Physical Review B. 91, 4, p. 045204 6 p.

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

  Open Access

  File

  • Energy gap
  • Semiconductor materials
  • Conduction bands
  • conduction bands
  • volumetric strain
  602 Downloads (Pure)

• Using Protection Layers for a 2-Photon Water Splitting Device

  Seger, B., Mei, B. T., Frydendal, R., Permyakova, A., Bae, D., Pedersen, T., Castelli, I. E., Malacrida, P., Vesborg, P. C. K., Stephens, I. E. L., Hansen, O., Jacobsen, K. W. & Chorkendorff, I., 2015, In : Electrochemical Society. Meeting Abstracts (Online). MA2015-01, 37, 1 p., 2016.

  Research output: Contribution to journal › Conference abstract in journal › Research › peer-review

  Open Access

  • photons
  • environmental science
  • energy
  • corrosion
  • water
• 2014

  2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs

  Seger, B., Castelli, I. E., Vesborg, P. C. K., Jacobsen, K. W., Hansen, O. & Chorkendorff, I., 2014, In : Energy & Environmental Science. 7, 8, p. 2397-2413 17 p.

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

  Open Access

  File

  • Photocathodes
  • Photons
  • Energy gap
  • Water
  • Photoelectrochemical cells
  652 Downloads (Pure)

• Bandgap calculations and trends of organometal halide perovskites

  Castelli, I. E., García Lastra, J. M., Thygesen, K. S. & Jacobsen, K. W., 2014, In : A P L Materials. 2, 8, 7 p., 081514.

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

  Open Access

  File

  • perovskite
  • Perovskite
  • Energy gap
  • altersolanol A
  • Electronegativity
  1283 Downloads (Pure)

• Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

  Castelli, I. E., Thygesen, K. S. & Jacobsen, K. W., 2014, In : Topics in Catalysis. 57, 1-4, p. 265-272

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

  • perovskite
  • Perovskite
  • Corrosion
  • Water
  • Oxides

• Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure.

  Castelli, I. E. & Jacobsen, K. W., 2014, In : Modelling and Simulation in Materials Science and Engineering. 22, 5, p. 055007 14 p.

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

  • perovskite
  • Perovskite
  • Weighting
  • Electronic structure
  • Electronic Structure

• New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

  Castelli, I. E., Hüser, F., Pandey, M., Li, H., Thygesen, K. S., Seger, B., Jain, A., Persson, K. A., Ceder, G. & Jacobsen, K. W., 2014, In : Advanced Energy Materials. p. 1400915 7 p.

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

  • Energy gap
  • Photons
  • Photocatalysts
  • Density functional theory
  • Water
• 2013

  Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting

  Castelli, I. E., Thygesen, K. S. & Jacobsen, K. W., 2013, In : Materials Research Society Symposium Proceedings. 1523, p. 18-23 6 p.

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

  File

  • perovskite
  • Perovskite
  • water splitting
  • Photons
  • Energy gap
  584 Downloads (Pure)

• Computational Screening of Materials for Water Splitting Applications

  Castelli, I. E., 2013, Kgs. Lyngby: Technical University of Denmark. 204 p.

  Research output: Book/Report › Ph.D. thesis

  Open Access

  File

  • perovskite
  • Screening
  • Photons
  • Energy gap
  • Water
  1868 Downloads (Pure)

• Performance of genetic algorithms in search for water splitting perovskites

  Jain, A., Castelli, I. E., Hautier, G., Bailey, D. H. & Jacobsen, K. W., 2013, In : Journal of Materials Science. 48, 19, p. 6519-6534

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

  • perovskite
  • Perovskite
  • Genetic algorithms
  • Water
  • Density functional theory

• Stability and bandgaps of layered perovskites for one- and two-photon water splitting

  Castelli, I. E., García Lastra, J. M., Hüser, F., Thygesen, K. S. & Jacobsen, K. W., 2013, In : New Journal of Physics. 15, 10, p. 105026

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

  Open Access

  File

  • water splitting
  • perovskites
  • oxynitrides
  • photons
  • oxides
  470 Downloads (Pure)
• 2012

  Carbon sp chains in graphene nanoholes

  Castelli, I. E., Ferri, N., Onida, G. & Manini, N., 2012, In : Journal of Physics: Condensed Matter. 24, 10, p. 104019

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

  • Graphite
  • Graphene
  • Carbon
  • graphene
  • carbon

• Computational screening of perovskite metal oxides for optimal solar light capture

  Castelli, I. E., Olsen, T., Datta, S., Dahl, S., Thygesen, K. S. & Jacobsen, K. W., 2012, In : Energy & Environmental Science.

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

  • perovskite
  • Perovskite
  • Oxides
  • metal oxide
  • Screening

• Mechanical properties of carbynes investigated by ab initio total-energy calculations

  Castelli, I. E., Salvestrini, P. & Manini, N., 2012, In : Physical Review B Condensed Matter. 85, 21, p. 214110

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

  Open Access

  File

  • barban
  • Nanomechanics
  • Carbon
  • Elongation
  • elongation
  383 Downloads (Pure)

• New cubic perovskites for one- and two-photon water splitting using the computational materials repository

  Castelli, I. E., Landis, D., Thygesen, K. S., Dahl, S., Chorkendorff, I., Jaramillo, T. F. & Jacobsen, K. W., 2012, In : Energy & Environmental Science. 5, 10, p. 9034-9043

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

  • fluorine monoxide
  • perovskite
  • Photoelectrochemical cells
  • Perovskite
  • Oxides
• 2011

  Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

  Cinquanta, E., Ravagnan, L., Castelli, I. E., Cataldo, F., Manini, N., Onida, G. & Milani, P., 2011, In : Journal of Chemical Physics. 135

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

  Open Access

  File

  • Density functional theory
  • Carbon
  • Fourier transform infrared spectroscopy
  • carbon
  • Ultraviolet visible spectroscopy
  155 Downloads (Pure)
• 2010

  Synthesis, Characterization, and Modeling of Naphthyl-Terminated sp Carbon Chains: Dinaphthylpolyynes

  Cataldo, F., Ravagnan, L., Cinquanta, E., Castelli, I. E., Manini, N., Onida, G. & Milani, P., 2010, In : Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 114, 46, p. 14834-14841

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

  • electronic spectra
  • Carbon
  • Wavelength
  • Red Shift
  • Liquid chromatography
• 2009

  Tribology of the lubricant quantized sliding state

  Castelli, I. E., Capozza, R., Vanossi, A., Santoro, G. E., Manini, N. & Tosatti, E., 2009, In : Journal of Chemical Physics. 131, p. 174711

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

  Open Access

  File

  • tribology
  • Tribology
  • lubricants
  • Lubricants
  • sliding
  226 Downloads (Pure)
• 2008

  Role of transverse displacements for a quantized-velocity state of a lubricant

  Castelli, I. E., Manini, N., Capozza, R., Vanossi, A., Santoro, G. E. & Tosatti, E., 2008, In : Journal of Physics: Condensed Matter. 20, 35, p. 354005

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

  • lubricants
  • Lubricants
  • sliding
  • Solid lubricants
  • solid lubricants