Research from Ostrava contributes to the development of new materials for hydrogen production and energy technologies

Our colleague Masoud Shahrokhi from the Nanostructure Physics Group at the Department of Physics, Faculty of Science, University of Ostrava, has published a study in the journal ACS Applied Energy Materials focused on the design and analysis of novel single-atom catalysts for key electrochemical reactions related to sustainable energy systems.

Using first-principles calculations, the study investigates transition and post-transition metal atoms anchored on specially designed two-dimensional carbon-based materials. These systems were evaluated for their performance in three important reactions: the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR). These processes are essential, for example, in water-splitting technologies for hydrogen production and in modern electrochemical energy devices.

„Single-atom catalysts represent an interesting pathway toward more efficient use of metals in energy applications. Our goal was to identify material combinations capable of supporting multiple important reactions simultaneously andpotentially usable in different types of energy conversion devices,” explains the author of the study, Masoud Shahrokhi.

The results show that several of the proposed systems exhibit strong activity across multiple electrochemical reactions. In particular, the Rh@N-TpG and Pd@P-TpG configurations demonstrate promising performance for all three studied processes.

The study also provides new insights into the relationship between atomic-scale structure and catalytic activity. These findings may support the rational design of next-generation electrocatalysts for hydrogen production, energy storage technologies, and metal–air batteries.

This is another output generated under the strategic project Life Environment Research Center Ostrava (LERCO), reg. no. CZ.10.03.01/00/22_003/0000003, which is one of the instruments supporting the transformation of the Moravian-Silesian Region (MSR) from a “coal-based” region into a “healthier and smarter” region.

Updated: 15. 06. 2026