Our Vision

MagnetoCat SL our goal is to help understanding catalytic processes (for example water electrolysis) by providing a more comprehensive insight into their mechanisms via computational methods. Our main focus is on magnetic catalysts (such as materials containing nickel, iron and cobalt as metals) and on the role of magnetic interactions in improving catalytic processes. We believe that a mutual interplay between therory and experiment lead to the design of more efficient, sustainable materials and to help addressing modern environmental challenges.

Our services include:

  • theoretical background on catalytic processes such as the production of oxygen and hydrogen gasses;
  • computational modelling and design of novel, competitive and environmetally friendly materials based magnetic metals;
  • construction of workstations with personalized configurations.

Selected Publications

ACS Catal. 2021, 11, 22, 14249–14261

DOI: https://doi.org/10.1021/acscatal.1c03135

  • Ren, X.; Wu, T.; Sun, Y.; Li, Y.; Xian, G.; Liu, X.; Shen, C.; Gracia, J.; Gao,    H.-J.; Yang, H.; Xu, Z. J. Spin-polarized oxygen evolution reaction under magnetic field.
  • Biz, C.; Fianchini, M.; Gracia, J.                           Strongly Correlated Electrons in Catalysis: Focus on Quantum Exchange.

Nat Commun. 2021, 12, 2608.

DOI: https://doi.org/10.1038/s41467-021-22865-y

  • Biz, C.; Fianchini, M.; Polo, V.; Gracia, J. Magnetism and Heterogeneous Catalysis: In Depth on the Quantum Spin-Exchange Interactions in Pt3M (M = V, Cr, Mn, Fe, Co, Ni, and Y)(111) Alloys.

 ACS Appl. Mater. Interfaces 2020, 12 (45), 50484-50494.

DOI: https://doi.org/10.1021/acsami.0c15353

  • Biz, C.Fianchini, M.; Gracia, J. Catalysis Meets Spintronics; Spin Potentials Associated with Open-Shell Orbital Configurations Enhance the Activity of Pt3Co Nanostructures for Oxygen Reduction: A Density Functional Theory Study.

ACS Appl. Nano Mater. 2020, 3 (1), 506-515.

DOI: https://doi.org/10.1021/acsanm.9b02067

  • Sun, Y., Sun, S., Yang, H., Xi, S., Gracia, J., Xu, Z. J.,  Spin-Related Electron Transfer and Orbital Interactions in Oxygen Electrocatalysis.

Adv. Mater. 2020, 32, 2003297.

DOI: https://doi.org/10.1002/adma.202003297

The Team

  jose.gracia@magnetocat.com         mauro.fianchini@magnetocat.com         chiara.biz@magnetocat.com 


  • workstation 64 cores,
  • workstation 24 cores,
  • two workstations 8 cores for teaching purposes.

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