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The European High Performance Computing Joint Undertaking (EuroHPC JU)

Atomistic modelling of cathode during electrochemical CO2 reduction: Material dynamics and interfaces

Awarded Resources (in node hours)
MareNostrum 5 GPP
System Partition
4 March 2024 - 3 March 2025
Allocation Period

The electrochemical transformation of CO2 with renewable electricity to high energy density compounds (fuels) holds the key to reach sustainability goals SDG 7 closing the carbon cycle and mitigating the intermittent nature of the renewables. However, an effective process has not yet been developed as there are some technical bottlenecks that require severe improvements.

Among these issues that limit device performance, some  are directly linked to the nature of the material under electrochemical conditions. For instance: (i) the lack of a selective catalyst that can convert CO2 into a single majority product, (ii) dynamic aspects related to the stability of the electrocatalyst under reaction conditions, (iii) the role of the microenvironment, as the cations, pH and the membrane constituents can modify the device performance. All these aspects can be investigated with first principles simulations of the complex interfaces, and when done in collaboration with experiments can enhance our understanding and provide better designs for the materials and processes.

The project aims at including the role of the dynamics of the catalyst and the interaction with the electrolyte and the membrane and derive for the first time a holistic approach of the cathodic compartment of the electrochemical device.