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The European High Performance Computing Joint Undertaking (EuroHPC JU)

Superconcentrated Electrolytes for Electrocatalysis

Awarded Resources (in core hours)
MeluXina CPU
System Partition
1 November 2022 - 31 October 2023
Allocation Period

Electrochemical energy storage and conversion is one of the main challenges for energy transition. Electrocatalysis can play an important role by allowing to produce key chemical reagents using electricity production from renewable sources.

In the past decades, most of the research work was dedicated to the development of catalyst materials. Recently, electrolyte engineering for electrocatalysis emerged as highly promising direction.

For example, using superconcentrated electrolytes several beneficial effects can be expected for optimizing selectivity of the proton-coupled electrocatalytic reactions:

  • (i) the activity of water molecules can be tuned as it no longer acts as a pure solvent
  • (ii) the structure of the electrochemical double-layer formed at the surface of the catalyst and hence interfacial speciation can drastically change.

However, the difficulty is to choose the best salt composition (anion and cation nature) and its optimal concentration.

Here we aim at studying the structure and reactivity of promising superconcentrated electrolytes for the electrochemical oxygen reduction reaction and specifically production of hydrogen peroxide. We will use state-of-the-art first principles MD techniques, which are very well adapted to the large resources available within EuroHPC.

Our simulations will allow to guide the experiments towards the choice of the most efficient electrolytes.