Ivano Eligio Castelli

Ivano Eligio Castelli

Adjunkt

DTU ENERGI
Institut for Energikonvertering og -lagring

Danmarks Tekniske Universitet

Anker Engelunds Vej

Bygning 301, rum 108

2800 Kgs. Lyngby

Hjemmeside

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2020
 

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

Schwartz, Dakota ; Murshed, Rubaiya ; Larson, Harry ; Usprung, Benedikt ; Soltanmohamad, Sina ; Pandey, Ramesh ; Barnard, Edward S. ; Rockett, Angus ; Hartmann, Thomas ; Castelli, Ivano Eligio ; Bansal, Shubhra
in: Physica Status Solidi. Rapid Research Letters, vol: 14, issue: 8

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1002/pssr.202000182

 

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

Zhang, Haiwu ; Castelli, Ivano Eligio ; Santucci, Simone ; Sanna, Simone ; Pryds, Nini ; Esposito, Vincenzo
in: Physical Chemistry Chemical Physics

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    År: 2020     |    DOI: https://doi.org/10.1039/D0CP03298K

 

Autonomous discovery of materials for intercalation electrodes

Bolle, Felix Tim ; Mathiesen, Nicolai Rask ; Juul Nielsen, Alexander ; Vegge, Tejs ; García Lastra, Juan Maria ; Castelli, Ivano Eligio
in: Batteries and Supercaps, vol: 3, issue: 6, pages: 488-498

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1002/batt.201900152

 

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

Bölle, Felix Tim ; Mathiesen, Nicolai Rask ; Nielsen, Alexander J. ; Vegge, Tejs ; García Lastra, Juan Maria ; Castelli, Ivano Eligio
in: Batteries and Supercaps, vol: 3, issue: 6, pages: 470-470

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1002/batt.202000102

  PDF

Effect of high oxygen deficiency in nano-confined bismuth sesquioxide

Sanna, Simone ; Fiordaliso, Elisabetta Maria ; Kasama, Takeshi ; Castelli, Ivano Eligio ; Esposito, Vincenzo
in: Journal of Physics: Energy, vol: 2

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1088/2515-7655/ab783a

  PDF

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

Saidi, Wissam A. ; Shadid, Waseem ; Castelli, Ivano Eligio
in: n p j Computational Materials, vol: 6, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1038/s41524-020-0307-8

 

Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures

Esposito, Vincenzo ; Castelli, Ivano Eligio
in: Advanced Materials Interfaces, vol: 7, issue: 13

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1002/admi.201902090

 

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

Meng, Jie ; Lan, Zhenyun ; Abdellah, Mohamed ; Yang, Bin ; Mossin, Susanne ; Liang, Mingli ; Naumova, Maria ; Shi, Qi ; Gutierrez Alvarez, Sol Laura ; Liu, Yang ; Lin, Weihua ; Castelli, Ivano Eligio ; Canton, Sophie E ; Pullerits, Tönu ; Zheng, Kaibo
in: Journal of Physical Chemistry Letters, vol: 11, pages: 3705-3711

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1021/acs.jpclett.0c01050

  PDF

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

Castelli, Ivano Eligio ; Zorko, Milena ; Østergaard, Thomas M. ; Martins, Pedro F.B.D. ; Lopes, Pietro P. ; Antonopoulos, Byron K. ; Maglia, Filippo ; Markovic, Nenad M. ; Strmcnik, Dusan ; Rossmeisl, Jan
in: Chemical Science, vol: 11, issue: 15, pages: 3914-3922

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1039/c9sc05768d

  PDF

Towards Photoferroic Materials by Design: Recent Progresses and Perspective

Castelli, Ivano E. ; Olsen, Thomas ; Chen, Yunzhong
in: Journal of Physics: Energy, vol: 2, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1088/2515-7655/ab428c

2019
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Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties

Abbott, Daniel F. ; Pittkowski, Rebecca K. ; Macounová, Kateřina ; Nebel, Roman ; Marelli, Elena ; Fabbri, Emiliana ; Castelli, Ivano E. ; Krtil, Petr ; Schmidt, Thomas J.
in: ACS Applied Materials and Interfaces, vol: 11, issue: 41, pages: 37748-37760

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acsami.9b13220

  PDF

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

Kim, Bae-Jung ; Fabbri, Emiliana ; Castelli, Ivano E. ; Borlaf, Mario ; Graule, Thomas ; Nachtegaal, Maarten ; Schmidt, Thomas J.
in: Catalysts, vol: 9, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.3390/catal9030263

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

Kim, Bae-Jung ; Fabbri, Emiliana ; Abbott, Daniel F ; Cheng, Xi ; Clark, Adam H ; Nachtegaal, Maarten ; Borlaf, Mario ; Castelli, Ivano E. ; Graule, Thomas ; Schmidt, Thomas J
in: Journal of the American Chemical Society, vol: 141, issue: 13, pages: 5231-5240

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/jacs.8b12101

  PDF

High-Entropy Alloys as a Discovery Platform for Electrocatalysis

Batchelor, Thomas A.A. ; Pedersen, Jack K. ; Winther, Simon H. ; Castelli, Ivano E. ; Jacobsen, Karsten W. ; Rossmeisl, Jan
in: Joule, vol: 3, issue: 3, pages: 834-845

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1016/j.joule.2018.12.015

  PDF

Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation

Si, Wenping ; Tehrani, Zahra Pourmand ; Haydous, Fatima ; Marzari, Nicola ; Castelli, Ivano E. ; Pergolesi,, Daniele ; Lippert, Thomas
in: The Journal of Physical Chemistry Part C, vol: 123, issue: 43, pages: 26211-26217

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.9b05590

2018
 

Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splitting

Castelli, Ivano E. ; Kuhar, Korina ; Pandey, Mohnish ; Jacobsen, Karsten W.
part of: Advances in Photoelectrochemical Water Splitting , pages: 62-99, 2018

Type: Book chapter (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1039/9781782629863-00062

  PDF

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

Castelli, Ivano E. ; Soriga, Stefan G. ; Man, Isabela C.
in: Journal of Chemical Physics, vol: 149, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1063/1.5029329

 

Fundamental Atomic Insight in Electrocatalysis

Bagger, Alexander ; Castelli, Ivano E. ; Hangaard Hansen, Martin ; Rossmeisl, Jan
part of: Handbook of Materials Modeling, pages: 1-31, 2018

Type: Book chapter (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1007/978-3-319-50257-1_8-1

 

Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+δ and PrBaCo2O5+δ

Kim, Bae-Jung ; Cheng, Xi ; Abbott, Daniel F. ; Fabbri, Emiliana ; Bozza, Francesco ; Graule, Thomas ; Castelli, Ivano Eligio ; Wiles, Luke ; Danilovic, Nemanja ; Ayers, Katherine E. ; Marzari, Nicola ; Schmidt, Thomas J.
in: Advanced Functional Materials, vol: 28, issue: 45

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1002/adfm.201804355

 

New water treatment research activities at DTU Energy

Grivel, Jean-Claude ; Zhang, Wenjing (Angela) ; Sudireddy, Bhaskar Reddy ; Søndergaard, Roar R. ; Castelli, Ivano Eligio ; Kaiser, Andreas ; Ramousse, Severine
part of: Sustain Conference 2018, 2018, Lyngby, Denmark
Presented at:
Sustain conference 2018: Creating Technology for a Sustainable Society

Type: Conference abstract in proceedings (Peer reviewed)

Status: Published     |    År: 2018

 

Oxidation of Ethylene Carbonate on Li Metal Oxide Surfaces

Østergaard, Thomas M. ; Giordano, Livia ; Castelli, Ivano Eligio ; Maglia, Filippo ; Antonopoulos, Byron K. ; Shao-Horn, Yang ; Rossmeisl, Jan
in: Journal of Physical Chemistry C, vol: 122, issue: 19, pages: 10442-10449

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1021/acs.jpcc.8b01713

  PDF

Precision and efficiency in solid-state pseudopotential calculations

Prandini, Gianluca ; Marrazzo, Antimo ; Castelli, Ivano E. ; Mounet, Nicolas ; Marzari, Nicola
in: n p j Computational Materials, vol: 4, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1038/s41524-018-0127-2

2017
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Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba2In2O5 Thin Films

Fluri, Aline ; Gilardi, Elisa ; Karlsson, Maths ; Roddatis, Vladimir ; Bettinelli, Marco ; Castelli, Ivano Eligio ; Lippert, Thomas ; Pergolesi, Daniele
in: The Journal of Physical Chemistry Part C, vol: 121, issue: 40, pages: 21797–21805

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.7b02497

  PDF

Computational High-throughput Screening for Solar Energy Materials

Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
part of: Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications, 2017

Type: Book chapter (Peer reviewed)

Status: Published     |    År: 2017

 

Defect Chemistry and Electrical Conductivity of Sm-Doped La1-xSrxCoO3-δ for Solid Oxide Fuel Cells

Björketun, Mårten ; Castelli, Ivano Eligio ; Rossmeisl, Jan ; Olsen, Thomas ; Ukai, Kenji ; Kato, Michiaki ; Dennler, Gilles ; Jacobsen, Karsten Wedel
in: The Journal of Physical Chemistry Part C, vol: 121, issue: 28, pages: 15017-15027

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.7b02608

2015
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Band-gap engineering of functional perovskites through quantum confinement and tunneling

Castelli, Ivano Eligio ; Pandey, Mohnish ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 91, issue: 16

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1103/PhysRevB.91.165309

 

Calculated optical absorption of different perovskite phases

Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Journal of Materials Chemistry A, vol: 3, issue: 23, pages: 12343-12349

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1039/c5ta01586c

  PDF

Strain sensitivity of band gaps of Sn-containing semiconductors

Li, Hong ; Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 91, issue: 4, pages: 045204

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1103/PhysRevB.91.045204

 

Using Protection Layers for a 2-Photon Water Splitting Device

Seger, Brian ; Mei, Bastian Timo ; Frydendal, Rasmus ; Permyakova, Anastatia ; Bae, Dowon ; Pedersen, Thomas ; Castelli, Ivano Eligio ; Malacrida, Paolo ; Vesborg, Peter Christian Kjærgaard ; Stephens, Ifan E. L. ; Hansen, Ole ; Jacobsen, Karsten Wedel ; Chorkendorff, Ib
in: Electrochemical Society. Meeting Abstracts (Online), vol: MA2015-01, issue: 37
Presented at:
227th ECS Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    År: 2015

2014
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2-Photon tandem device for water splitting

Seger, Brian ; Castelli, Ivano Eligio ; Vesborg, Peter Christian Kjærgaard ; Jacobsen, Karsten Wedel ; Hansen, Ole ; Chorkendorff, Ib
in: Energy & Environmental Science, vol: 7, issue: 8, pages: 2397-2413

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1039/c4ee01335b

  PDF

Bandgap calculations and trends of organometal halide perovskites

Castelli, Ivano Eligio ; García Lastra, Juan Maria ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: A P L Materials, vol: 2, issue: 8

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1063/1.4893495

 

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

Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Topics in Catalysis, vol: 57, issue: 1-4, pages: 265-272

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1007/s11244-013-0181-4

 

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

Castelli, Ivano Eligio ; Jacobsen, Karsten Wedel
in: Modelling and Simulation in Materials Science and Engineering, vol: 22, issue: 5, pages: 055007

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1088/0965-0393/22/5/055007

 

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

Castelli, Ivano Eligio ; Hüser, Falco ; Pandey, Mohnish ; Li, Hong ; Thygesen, Kristian Sommer ; Seger, Brian ; Jain, Anubhav ; Persson, Kristin A. ; Ceder, Gerbrand ; Jacobsen, Karsten Wedel
in: Advanced Energy Materials, pages: 1400915

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1002/aenm.201400915

2013
  PDF

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

Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Materials Research Society Symposium Proceedings, vol: 1523, pages: 18-23
Presented at:
2012 MRS Fall Meeting & Exhibit

Type: Conference article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1557/opl.2013.450

  PDF

Computational Screening of Materials for Water Splitting Applications

Castelli, Ivano Eligio

Type: Ph.D. thesis

Status: Published     |    År: 2013

 

Performance of genetic algorithms in search for water splitting perovskites

Jain, A. ; Castelli, Ivano Eligio ; Hautier, G. ; Bailey, D.H. ; Jacobsen, Karsten Wedel
in: Journal of Materials Science, vol: 48, issue: 19, pages: 6519-6534

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1007/s10853-013-7448-9

  PDF

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

Castelli, Ivano Eligio ; García Lastra, Juan Maria ; Hüser, Falco ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: New Journal of Physics, vol: 15, issue: 10, pages: 105026

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1088/1367-2630/15/10/105026

2012
 

Carbon sp chains in graphene nanoholes

Castelli, Ivano Eligio ; Ferri, Nicola ; Onida, Giovanni ; Manini, Nicola
in: Journal of Physics: Condensed Matter, vol: 24, issue: 10, pages: 104019

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1088/0953-8984/24/10/104019

 

Computational screening of perovskite metal oxides for optimal solar light capture

Castelli, Ivano Eligio ; Olsen, Thomas ; Datta, Soumendu ; Dahl, Søren ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Energy & Environmental Science

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1039/c1ee02717d

  PDF

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

Castelli, Ivano E. ; Salvestrini, Paolo ; Manini, Nicola
in: Physical Review B Condensed Matter, vol: 85, issue: 21, pages: 214110

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1103/PhysRevB.85.214110

 

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

Castelli, Ivano Eligio ; Landis, David ; Thygesen, Kristian Sommer ; Dahl, Søren ; Chorkendorff, Ib ; Jaramillo, Thomas F. ; Jacobsen, Karsten Wedel
in: Energy & Environmental Science, vol: 5, issue: 10, pages: 9034-9043

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1039/c2ee22341d

2011
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Vibrational characterization of dinaphthylpolyynes

Cinquanta, E. ; Ravagnan, L. ; Castelli, Ivano Eligio ; Cataldo, F. ; Manini, N. ; Onida, G. ; Milani, P.
in: Journal of Chemical Physics, vol: 135

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2011     |    DOI: https://doi.org/10.1063/1.3660211

2010
 

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

Cataldo, Franco ; Ravagnan, Luca ; Cinquanta, Eugenio ; Castelli, Ivano Eligio ; Manini, Nicola ; Onida, Giovanni ; Milani, Paolo
in: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol: 114, issue: 46, pages: 14834-14841

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2010     |    DOI: https://doi.org/10.1021/jp104863v

2009
  PDF

Tribology of the lubricant quantized sliding state

Castelli, Ivano Eligio ; Capozza, R. ; Vanossi, A. ; Santoro, G.E. ; Manini, N. ; Tosatti, E.
in: Journal of Chemical Physics, vol: 131, pages: 174711

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2009

2008
 

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

Castelli, Ivano Eligio ; Manini, Nicola ; Capozza, Rosario ; Vanossi, Andrea ; Santoro, Giuseppe E ; Tosatti, Erio
in: Journal of Physics: Condensed Matter, vol: 20, issue: 35, pages: 354005

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2008     |    DOI: https://doi.org/10.1088/0953-8984/20/35/354005