Project description
How surface defects affect photocatalytic performance
Photocatalysis – a process that uses light to drive chemical reactions – holds great promise for reducing very stable (inert) small molecules. Surface point defects, such as vacancies and heteroatoms, help activate adsorbed molecules during this process. With the support of the Marie Skłodowska-Curie Actions programme, the PDE SMADD project aims to uncover how these defects evolve and influence molecule activation under photoexcitation. The study will combine advanced simulations, including many-body perturbation theory and molecular dynamics, with experimental validation to explore how excited electrons, spin transitions and exciton effects affect reaction intermediates. Furthermore, it will examine how liquid-solid interfaces affect activation. Project findings could help link static models and experimental results, offering a reliable fundamental basis to improve photocatalytic efficiency.
Objective
"For the photocatalytic reduction of inert small molecules using nanomaterials, surface point defects (such as vacancies and heteroatoms) play an important regulatory role. In particular, promoting the activation of adsorbed molecules is directly related to the subsequent multi-step reaction. Traditional simulations mainly focus on the relationship between the ground state fixation model and activation, while ignoring the exploration of the influence of dynamic evolution of defects and molecules on the activation process in the photoexcitation environment. Through the combination of first-principles, many-body perturbation theory, ab initio nonadiabatic molecular dynamics, and experimental verification, we will explore the dynamic evolution and the mechanism of the adsorbed molecule activation process at point defects under photoexcitation. 1) We will study the relaxation process of photogenerated hot electrons at point defects, analyze the formation and evolution of transient and vibrationally excited states of adsorbed molecules, and expand the static activation based on the conventional ""acceptance-donation"" mechanism. Simultaneously, by exploring the spin state transition and exciton effect at the point defects, we will reveal their effects on the lifetime of molecular dynamic activation intermediates. 2) By studying the dynamic evolution of point defects under molecular adsorption and photoexcitation, we will clarify the regulatory effect of point defects in semi-stable states on the evolution of adsorbed molecular excited states. 3) We will explore the effect of liquid-solid interfaces on the dynamic activation process of small molecules under photoexcitation. The implementation of this project will help resolve many contradictions between the static mechanism and the experimental results, and it will provide a reliable theoretical basis for the photocatalytic performance optimization of point defects."
Fields of science (EuroSciVoc)
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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.
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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)
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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)
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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
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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
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(opens in new window) HORIZON-MSCA-2024-PF-01
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01069 Dresden
Germany
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