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The European High Performance Computing Joint Undertaking (EuroHPC JU)

Design of New Bimetallic Alloys with Catalytic Activity for the Oxygen Reduction Reaction through Elastic Strain Engineering using First Principles Calculations

Awarded Resources (in core hours)
Vega GPU
System Partition
1 July 2022 - 30 June 2023
Allocation Period

The objective of this project is to design bimetallic alloys capable to act as catalysts for the Hydrogen Evolution and Oxygen Reduction Reactions (HER and ORR, respectively) by means of the application of elastic strain engineering.

These processes are crucial for relevant applications such as in polymer electrolyte membrane fuel cells or the production of green hydrogen. However, its application is hindered by the high cost of the use of Pt-based catalysts needed.

In this project, the team strives to identify in the wide universe of bimetallic alloys, cheap, environmentally friendly, and widely available alternatives whose properties could be further tailored through the application of mechanical strain. This investigation would simulate the adsorption of H, O, and OH on surfaces of the aforementioned bimetallic alloys, critical steps for HER and ORR.

Previous efforts by the research team have shown that mechanical strain on metal surfaces conducts to alterations in the adsorption process of H, O, and OH on the surface of a wide variety of metals.

Moreover, these changes are also reflected in the modification of the catalytic activity of certain metals for both the HER and ORR. For the case of the ORR over a gold slab, our simulations show a change in the rate-limiting step, from the adsorption of O to the desorption of OH.

Therefore, the strategy would consist of the screening of a wide variety of alloys and subsequent fine-tuning of properties of the best candidates. For our computational simulations, we have taken advantage of the extremely fast implementation of Density Functional Theory over GPUs in the Quantum Espresso package.

The availability of computing nodes with GPU capabilities is very important for this project.