MagnetoCat SL's goal is to help understanding catalytic processes (e.g., water electrolysis) by providing a more comprehensive insight into their mechanisms via computational methods. Our main focus is on magnetic catalysts (e.g., 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 theory 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.
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.