Objective
Molecular & dual-metal site catalysts (M&M) are an emerging and promising class of materials that simultaneously enable non-fossil fuel cell technologies and reduce the impact of intensive mining by optimizing resources. There is a variety of strategies to tune their catalytic properties, due to their adaptable geometry and different ligands combinations, but M&M catalysts are particularly unexplored due to their novelty, and therefore the focus of this proposal.
The M&M project aims to develop a computational approach to accurately predict the catalytic properties of these materials for the oxygen reduction reaction (ORR). The methodology will be refined by validating computational results against experimental data. It will benefit the scientific community and move beyond the state-of-the-art, while achieving: databases of 1) Hubbard parameters and 2) ORR adsorption energies; 3) a computational workflow; 4) a set of empirical corrections. This work addresses a key gap in electrocatalysis - the need for an updated computational approach and the lack of experimental validation for computational predictions.
To achieve these results, the scientific work will proceed through a funnel-like approach, beginning with a database of ~50,000 structures. This database will be computationally screen to obtain transferable Hubbard correction parameters for a selected set of 8,192 M&M catalysts. The next step involves calculating adsorption energies for ORR intermediates on 300 of these catalysts, from which 42 promising candidates will be selected for experimental validation. A final selection of 24 catalysts will be synthesized and tested electrochemically during a secondment to establish empirical corrections.
The project is extremely relevant to the programme as it will provide machine learning-ready data and a validated computational approach to accelerate the discovery of catalysts for green energy generation, directly supporting the EU Green Deal climate goals.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- engineering and technology environmental engineering energy and fuels renewable energy
- natural sciences computer and information sciences databases
- natural sciences chemical sciences catalysis electrocatalysis
- natural sciences mathematics pure mathematics geometry
- social sciences economics and business economics sustainable economy
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.4.1 - Widening participation and spreading excellence
MAIN PROGRAMME
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-WIDERA-2025-TALENTS-01
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
1586 RIGA
Latvia
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.