Project description
AI-accelerated discovery of organic catalysts supports green hydrogen production
Green hydrogen production through water electrolysis (the electrocatalytic hydrogen evolution reaction) could play a key role in the clean energy transition. Current catalysts rely on costly platinum-based metals. Organic molecular catalysts are a promising affordable alternative but their mechanisms of action in water remain poorly understood, hindering rational catalyst design. With the support of the Marie Skłodowska-Curie Actions programme, the MIGHTER project aims to systematically unravel these mechanisms through computational modelling and use the structural insights to screen millions of candidate molecules via machine learning. The most promising candidates will be validated computationally and experimentally, delivering both new molecular catalysts and a broadly applicable framework for accelerating materials discovery.
Objective
The electrocatalytic hydrogen evolution reaction (HER) plays an important role in sustainable hydrogen energy conversion. Organic molecules, as potential alternatives to expensive Pt-based metals, can significantly reduce the cost of catalysts. However, the HER mechanism of organic molecules in aqueous solutions is poorly understood. The unclear structure-mechanism relationship hinders the discovery of efficient molecular catalysts. This project systematically investigates the HER mechanism of organic molecules under both acidic and alkaline conditions through Density Functional Theory (DFT) calculations and microkinetic models. Subsequently, structural descriptors are developed to capture the structure-activity relationships of organic molecules. High-throughput screening based on these descriptors is employed to identify promising HER catalysts from millions of molecules through machine learning approaches. These active candidates are further validated through theoretical calculations and experimental measurements. By combining mechanism analysis, descriptor construction, high-throughput screening, and validation, the workflow not only identifies new molecular catalysts for HER, but also provides a valuable framework for screening and discovering other materials.
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 hydrogen energy
- engineering and technology environmental engineering energy and fuels energy conversion
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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.1.2 - Marie Skłodowska-Curie Actions (MSCA)
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-MSCA-2025-PF
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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.
L69 7ZX LIVERPOOL
United Kingdom
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.