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High-throughput Discovery of Catalysts for the Hydrogen Economy through Machine Learning

Project description

New solutions for hydrogen energy production and storage

As the world transitions to cleaner sources of energy, hydrogen has emerged as a promising candidate due to its unique combination of scalability, long-term storage, and portability. However, its widespread adoption faces a significant challenge: the production of hydrogen from water and the generation of energy by the oxidation of hydrogen into water. With the support of the Marie Skłodowska-Curie Actions programme, the HighHydrogenML project will develop a high-throughput strategy using artificial intelligence tools to discover intermetallic compounds for efficient hydrogen energy production. Led by a team of multidisciplinary experts, the project’s overall goal is to accelerate the discovery of new intermetallic compounds for catalytic applications, opening up a feasible and efficient hydrogen economy with significant environmental benefits.

Objective

Hydrogen energy storage offers a unique combination of scalability, long-term storage, and portability, leading to the so-called hydrogen economy. The major challenge in the hydrogen economy is related to the production of hydrogen from water and the generation of energy by the oxidation of hydrogen into water. In this regard, the main objective of the project High-throughput Discovery of Catalysts for the Hydrogen Economy through Machine Learning (HighHydrogenML) is to develop a high-throughput strategy based on first principles calculations and artificial intelligence tools to discover intermetallic compounds whose catalytic activity can be tuned to reach an optimum catalytic performance for the Hydrogen Evolution Reaction (HER) and Oxygen Reduction Reaction (ORR) by means of elastic strain engineering. The successful completion of these objectives will provide unique information for experimental synthesis of intermetallic compounds with high catalytic activity for the HER and ORR and could, therefore, open a new avenue for a feasible and efficient hydrogen economy. Moreover, the strategies and tools developed in this project can be applied later to many other catalytic processes of large industrial and/or environmental interest. To achieve these goals, the project HighHydrogenML involves multidisciplinary expertise in solid state physics, materials science, machine learning, and chemistry that will be coupled in a seamless framework to exploit the high predictive power of ab initio calculations in conjunction with the efficiency of ML models. Therefore, this project brings together a researcher with expertise in atomistic and materials modelling within a broad range of different computational chemistry methods and artificial intelligence techniques, a world-recognized supervisor in the area of multiscale modelling of materials, and a research institute with a record of excellence, technology transfer, and top-level training in Materials Science and Engineering.

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Programme(s)

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Topic(s)

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Funding Scheme

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HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships

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Call for proposal

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(opens in new window) HORIZON-MSCA-2022-PF-01

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Coordinator

FUNDACION IMDEA MATERIALES
Net EU contribution

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.

€ 174 222,96
Address
CALLE ERIC KANDEL 2 PARQUE CIENTIFICO Y TECNOLOGICO TECNOGETAFE
28906 Getafe
Spain

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Region
Comunidad de Madrid Comunidad de Madrid Madrid
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Research Organisations
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