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atomistiC approacHes for plasmOnic Photo Induced phenomeNa

Project description

When light becomes a catalyst

Light does more than illuminate. It also drives chemistry. When shone on tiny metal nanoparticles, reactions accelerate and become more selective, thanks to plasmonic catalysis. However, scientists have been unable to track all processes occurring on these minuscule surfaces. The ERC-funded CHOPIN project aims to build models that zoom in all the way to individual atoms, tracing every step of the reaction as it unfolds. This will shed light on what actually happens when molecules absorb and react on these surfaces. This approach also enables the prediction and design of new plasmonic catalysts. The overall goal is to develop tools for energy, materials science, and sustainable chemistry.

Objective

Plasmonic catalysis is the field of chemistry that studies chemical reactions catalyzed by surface plasmons. By exploiting their unique properties, it offers enhanced reaction rates and selectivity. From a theoretical point of view, describing plasmonic catalysis is particularly challenging, because many mechanisms take place simultaneously. Such complexity and the limitations of current theoretical methods hinder a comprehensive understanding of the phenomenon. In fact, current models struggle to capture the interplay between reaction dynamics, nanostructure response, and plasmonic decay, often oversimplifying critical factors such as shape, size, and atomistic features of the plasmonic substrate.

CHOPIN aims to bridge the current gaps in the modeling of plasmonic catalysis, by integrating state-of-the-art techniques from theoretical chemistry, condensed matter physics, and quantum electrodynamics. To this end, I will introduce novel, fully atomistic multiscale methodologies to describe the key steps of plasmonic catalysis: adsorption and activation of the reactants upon plasmon photoexcitation, reaction pathways, and desorption of products. The models will permit quantifying and rationalizing the effects of non-uniform spatial plasmonic fields, plasmonic decay, and hot carrier injections on chemical reactions catalyzed by plasmonic structures of any shape, size, and composition.

The developed methodologies will be carefully validated and tested against selected pilot applications, focusing on complex nanoreactors with unique features such as highly localized electric fields demanding a fully atomistic description of the system. By demonstrating the robustness, effectiveness, and versatility of the proposed approaches in modeling plasmonic photo-induced phenomena, CHOPIN aims to provide a platform for integrating experimental results with theoretical predictions, thus fostering a deeper understanding of the underlying processes.

Fields of science (EuroSciVoc)

Keywords

Programme(s)

Topic(s)

Funding Scheme

HORIZON-ERC - HORIZON ERC Grants

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Call for proposal

(opens in new window) ERC-2025-STG

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Host institution

UNIVERSITA DEGLI STUDI DI ROMA TOR VERGATA
Net EU contribution
€ 1 384 050,00
Address
VIA CRACOVIA 50
00133 Roma
Italy
Region
Centro (IT) Lazio Roma
Activity type
Higher or Secondary Education Establishments
Links
Total cost
€ 1 384 050,00

Beneficiaries (1)