Prof. Maytal Caspary Toroker

+972-73-378-4298
maytalc@technion.ac.il
http://computationalmaterials.net.technion.ac.il/
De Jour, 614
  • B.A. 2004, summa cum laude, Molecular Biochemistry (Technion)
  • Ph.D. 2009, direct-track, Chemistry (Technion)

Maytal Caspary Toroker received her BA degree in molecular biochemistry (2004) and a direct-track PhD degree in theoretical chemistry (2009) at the Technion. After a postdoctoral period at Princeton University funded by the Marie Curie International Outgoing Fellowship from the European Union FP7 (2010-2013) program, she  joined the Department of Materials Science in 2013 and is a full Professor since 2025.

She received several awards for excellence, including International Association of Advanced Materials Award (IAAM-2015), L’Oréal-Unesco-Israel Award (2010), New England Fund (2009), Sara Lee Schupf Post-Doctoral Award (2008/9), and the Levi Eshcol Scholarship (2007-9).

We use computational and theoretical tools to study metals and semiconducting materials. Using quantum mechanics, several material properties are characterized, including structure, electronic conductivity, and magnetism. Specifically, metal-oxide materials are optimized as materials that are able to better absorb solar energy and convert energy and chemicals into electricity and fuels. Applications include several energy converting devices, including photovoltaics and photoelectrochemical cells.

  • P Gollapalli, S Biswas, L Meir, N Refaeli, M Caspary Toroker, “Effect of nanoparticle size and active site position on the thermodynamics and charge dynamics of NiOOH catalyst for oxygen evolution reaction”, Discover Electrochemistry 3 (1), 50 (2026)
  • Michal Mizrahi, Rawnaq Batheesh, Lakhanlal, Wenjamin Moschkowitsch, David A Cullen, Yoed Tsur, Maytal Caspary Toroker, Lior Elbaz, “Development of Ternary Transition Metal Oxide Catalysts for Oxygen Evolution Reaction”, ACS Applied Energy Materials (2026)
  • Jana Bischoff, Cornelia von Baeckmann, Shaghayegh Naghdi, Adrian Ertl, Vasily Vorobyev, Anastasiia Naryshkina, Hanspeter Kählig, Laura Kronlachner, Robert T Woodward, Freddy Kleitz, Andreas Limbeck, Maytal Caspary Toroker, Amanda J Morris, Dominik Eder, “Photocatalytic Ammonia Synthesis using Fe-Based MOFs: The Role of Ligand Functionalization.”, Journal of the American Chemical Society 148 (21), 21382-21392 (2026)
  • Masatsugu Oishi, Prince Gollapalli, Takuya Doi, Takashi Nakamura, Toshiaki Ina, Maytal Caspary Toroker, Koji Amezawa, Yuji Okuyama, “Factors Determining Hydrogenation and Hydration Reactions in Mn-Doped Perovskite-Type Zirconates”, ACS Applied Energy Materials 9 (10), 6106-6120 (2026),
  • Artiom Nesterenko, Labanya Bhattacharya, Kaifeng Zheng, Deepraj Verma, Weiran Zheng, Adam Hugh Clark, Maarten Nachtegaal, Anatoly I Frenkel, Maytal Caspary Toroker, Charlotte Vogt, “Electrostatic solvation reshapes electrocatalyst nanoparticles under reaction conditions”, (2026)
  • Natav Yatom, Prince Gollapalli, Daniel A Grave, Avner Rothschild, Maytal Caspary Toroker, “Understanding surface charging limitations of hematite photoanodes through combining cathodic discharge measurements and computational modeling”, Journal of Catalysis, 116751 (2026)
  • Lamea Abbas, Lakhanlal, Sourav Bhowmick, Rawnaq Batheesh, Lior Elbaz, Maytal Caspary Toroker, Yoed Tsur, “Toward Efficient Hydrogen Production: Impact of Solid Solution of Tungsten on Nickel–Iron Hydroxide OER Catalysts”, ACS Catalysis (2026(
  • Yakov Shitrit, Tomer Karmel, Sean Pachmanov Dvir, Arnon A Rubinstein, Ziv Arazi, Nitzan Maman, Maytal Caspary Toroker, Iranna Udachyan, Yaron S Cohen, Eran Edri, “The Dual Role of Antimony in Enhancing the Durability of Bismuth‐Based CO2 Reduction Gas Diffusion Electrodes”, Small Structures 7 (1) (2026).
  •  N. Hadari and M. Caspary Toroker,* “A novel algorithm for circumventing the need to model large supercells of mismatched material interfaces”, NPJ Computational Materials 11, 180 (2025).
  •  Y. Elbaz and M. Caspary Toroker, “From density functional theory to machine learning predictive models for electrical properties of spinel oxides”, Scientific reports 14 (1), 12150 (2024).
  • Y. Ou, L. P. Twight, B. Samanta, L. Liu, S. Bismas, J. L. Fehrs, N. A. Sagui, J. Villalobos, J. Morales-Santelices, D. Antipin, M. Risch, M. Caspary Toroker, S. W. Boettcher, “Cooperative Fe sites on transition metal (oxy) hydroxides drive oxygen evolution activity in base”, Nature Communications 14, 7688 (2023).
  • P. Ayala, S. Naghdi, S. P. Nandan, S. N. Myakala, J. Rath, H. Saito, P. Guggenberger, L. Lakhanlal, F. Kleitz, M. Caspary Toroker, A. Cherevan, D. Eder, “The emergence of 2D building units in metal-organic frameworks for photocataytic hydrogen evolution: a case study with COK-47”, Adv. Ener. Mat. 2300961 (2023).
  • S. Naghdi, A. Giesriegl, A. Cherevan, R. Guillet-Nicolas, J. Wang, S. Biswas, M. Caspary Toroker, F. Kleitz, D. Eder, “Selective ligand removal to improve accessibility of active sites in hierarchical MOFs for heterogeneous photocatalysis”, Nature Communications 13, 1 (2022).
  • A. Reshef and M. Caspary Toroker, “Novel Method for Assessing Atomic Sources of Flicker Noise in Superconducting Qubits”, NPJ Computational Materials 7, 1 (2021).
  • A. Bhargava, R. Eppstein, J. Sun, M. A. Smeaton, H. Paik, L. F. Kourkoutis, D. G. Scholm, M. Caspary Toroker, R. D. Robinson, “Breakdown of the small-polaron hopping model in higher-order spinels”, Adv. Mat., 2004490 (2020).
  • L. Teitz and M. Caspary Toroker, “Theoretical investigation of dielectric materials for two-dimensional field-effect transistors”, Adv. Func. Mat., 1808544 (2019).
  • L. Enman, M. Burke Stevens, M. H. Dahan, M. Nellist, M. Caspary Toroker, S. Boettcher, “Operando X-ray Absorption Spectroscopy Shows Fe Oxidation is Concurrent with Oxygen Evolution in Cobalt-Iron (Oxy)hydroxide Electrocatalysts”, Angew. Chem. Int. Ed., in press (2018).
  • J. Zaffran, M. B. Stevens, C. D. M. Trang, M. Nagli, M. Shehadeh, S. W. Boettcher, and M. Caspary Toroker, “Influence of electrolyte cations on Ni(Fe)OOH catalyzed oxygen evolution reaction”, Chemistry of Materials 29(11), 4761 (2017).
  • O. Neufeld and M. Caspary Toroker, “A novel high-throughput screening approach for functional metal/oxide interfaces”, J. Chem. Theo. Comp. 12, 1572 (2016).
  • O. Neufeld, N. Yatom, and M. Caspary Toroker, “A first principles study on the role of an Al2O3 overlayer on Fe2O3 for water splitting”, ACS Catalysis 5, 7237 (2015).
  • M. Caspary Toroker, “Theoretical Insights into the Mechanism of Water Oxidation on Non-stoichiometric and Ti – doped Fe2O3(0001)”, J. Phys. Chem. C, 118, 23162 (2014).
  • M. Caspary Toroker and E. A. Carter, “Transition metal oxide alloys as potential solar energy conversion materials“, J. Mater. Chem. A 1, 2474 (2013).
  • P. Liao, M. Caspary Toroker, E. A. Carter, “Electron transport in pure and doped hematite“, Nano Lett. 11, 1775 (2011).
  • M. Caspary Toroker, U. Peskin. “Electronic Transport through Molecular Junctions with Non-Rigid Molecule-Leads Coupling”, J. Chem. Phys. 127, 154706 (2007).
  • M. Caspary, U. Peskin. “Site-Directed Deep Electronic Tunneling Through a Molecular Networks”, J. Chem. Phys. 123, 151101 (2005).
  • M. Caspary, L. Berman, U. Peskin, “Thermal Rate Constants for Resonance-Supporting Reaction Barriers by the Flux Averaging Method“, Chem. Phys. Lett. 369, 232 (2003).

Publications – Computational Material Science Lab

  • Renewable energy sources. Photovoltaic solar cells based on metal-oxide semiconductors for producing electricity.
  • Energy conversion. Solid oxide fuel cells.
  • Alternative Fuels. Photoelectrochemical cells based on metal oxide electrodes that can split water and reduce carbon dioxide in order to produce hydrogen and other fuels.
  • Metal oxide surfaces and interfaces.
  • Interfaces between metals and oxides.
  • Material surface chemical activity.
  • Developing methods for modeling electronic structure and charge transport across interfaces.