Academy of Finland funding secured for simulation of CO2 reduction reactions

Our team has secured over 560k EUR of funding to carry out research on electrochemical transformation of CO2 into more valuable C1 compounds, that is, compounds like methane (CH4) and methanol (CH3OH) that can be used as fuels. Miguel Caro is Principal Investigator of the project, which will be a collaboration with coPI Prof. Hannes Jónsson from the University of Iceland. This funding is part of a scheme set up by the Academy of Finland, called C1 Value program (with a total allocation of 6M EUR), to promote research into carbon-neutral energy sources and technologies enabling reutilization of atmospheric CO2, the main gas responsible for the green-house effect and global warming, as usable fuels (see official decision).

Our efforts will be directed at improving the computational description of the electrochemical interface, where a solid catalyst (e.g., a metal surface) and the electrolyte (usually water, which incorporates solvated ions and the molecules that take part in the reaction) meet. Our improved atomistic model of the eletrochemical interface will involve a combination of classical polarizable force fields, density functional theory, machine learning and the QM/MM methodology, where quantum and classical simulations are run in parallel to increase the maximum system size (i.e., the number of atoms) that can be simulated. With this improved model we will screen through metal surfaces, metal nanoparticles and novel metal-decorated carbon nanomaterials towards finding an optimal catalysts for CO2 reduction. The most important qualities of such a catalyst are low reaction barriers and good selectivity towards designated reactants and products.

The most important potential outcome of this project would be identifying an efficient catalyst able to transform atmospheric CO2 into valuable fuels, for a carbon-neutral energy cycle. Such catalyst could also be used for sequestration of atmospheric carbon (i.e., to remove CO2 from the atmosphere and thus reduce high atmospheric CO2 levels contributing to global warming).

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