A study on catalysts for low-carbon hydrogen production, conducted within the context of CINE, received an award from the Royal Society of Chemistry at one of the largest international events in Theoretical and Computational Chemistry, WATOC, held in Oslo, Norway, from June 22 to 27 of this year. The work was one of 10 award-winning posters among approximately 600 presented at the conference.

The research was conducted by three members of CINE’s Computational Materials Design (CMD) program: postdoctoral fellow Pedro Ivo R. Moraes, who presented the poster at the event; Rafael L. H. Freire, also a postdoctoral fellow; and Professor Juarez L. F. Da Silva (IQSC-USP), who coordinates the CMD program.

The authors performed computer simulations to study in detail several bimetallic alloys formed by combinations of iron, nickel, and copper, aiming to use them as catalysts for the hydrogen evolution reaction. This reaction is part of the splitting of the water molecule, a process that generates green hydrogen when powered by electricity from renewable sources.

Currently, the most commonly used catalysts for this reaction are platinum. However, since platinum is a very scarce element on planet Earth, the search for alternative materials based on more abundant elements, such as those studied in the award-winning work, is of great importance.

“The results of this work deepen the understanding of the synergistic effects of transition metal alloys, providing a solid foundation for the design of catalysts formed by abundant elements,” says Pedro Ivo, who has participated in this research since its inception in June 2024.