Project description
New tools to explore the behaviour of transition metal catalysts
Transition metal catalysts are essential in both research and industry, but their efficiency depends heavily on their chemical environment. With the support of the Marie Skłodowska-Curie Actions programme, the Deep-Cat project aims to further understand and optimise how factors such as solvents, additives and ligands affect catalytic reactivity. Deep-Cat will also investigate how palladium and nickel catalysts interact with their environments to improve reaction selectivity and efficiency. The project will significantly enhance the project fellow’s expertise in multi-scale molecular modelling and machine learning methods, establishing them as a key player in the application of advanced computational techniques. These methods will help establish new standards in homogeneous catalysis research.
Objective
This project aims to develop an understanding of how the chemical environment (i.e. solvent, additive and ligand) can be adapted to tune the reactivity of transition metal catalysts, based on molecular dynamics modelling methods enhanced by machine learning. Pd-catalysed cross-coupling reactions are widespread in research and industry. The efficiency of these processes depends on a detailed molecular understanding of the catalytic cycles, which are highly sensitive to chemical environmental factors. The identification of active species in reaction mixtures is crucial, as demonstrated in the case of Pd-catalysed oxidative addition (Liang et Al., Inorg. Chem. 2021; Rio et Al., ACS Catal. 2023). This project employs deep-neural network potentials to address the challenges of nuclearity and reactivity commonly encountered in homogeneous catalysis, with a particular focus on the interaction of the catalyst with its chemical environment. The initial phase will investigate the speciation of the Pd(OAc)2 pre-catalyst in solvents of varying polarity, with the objective of controlling its nuclearity. Subsequently, these species will be subjected to further analysis at a static DFT level in oxidation reactions. The second part of the project will examine how the ratio of palladium to phosphine affects the nuclearity of palladium catalysts and the selectivity of cross-coupling reactions (Scott et al., JACS 2020). The last stage of the project, in collaboration with an international experimental leader, will broaden the project to investigate the role played by the chemical environment in Ni-catalysed single-electron transfer reactions (Tilley et al., Organometallics 2021). This project will significantly enhance the expertise of the applicant in multi-scale molecular modelling and machine learning methods, establishing them as a key player in the application of advanced computational techniques to address the diversity of challenges encountered in homogeneous catalysis.
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 materials engineering amorphous solids amorphous semiconductors
- natural sciences chemical sciences inorganic chemistry organometallic chemistry
- natural sciences chemical sciences electrochemistry electrolysis
- natural sciences chemical sciences inorganic chemistry transition metals
- natural sciences chemical sciences catalysis
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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-2024-PF-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.
0313 Oslo
Norway
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.