atomistiC approacHes for plasmOnic Photo Induced phenomeNa

Descripción del proyecto

Cuando la luz se convierte en catalizador

La luz no solo ilumina, sino que cataliza la química. Cuando se iluminan nanopartículas metálicas diminutas, las reacciones se aceleran y muestran una mayor selectividad gracias a la catálisis plasmónica. No obstante, los científicos aún no han logrado rastrear la totalidad de los procesos que tienen lugar en estas superficies minúsculas. En el proyecto CHOPIN, financiado por el Consejo Europeo de Investigación, se pretende desarrollar modelos que alcancen la resolución a nivel de átomos individuales, permitiendo seguir cada etapa de la reacción a medida que se produce. Ello permitirá esclarecer los procesos que ocurren realmente cuando las moléculas son absorbidas y reaccionan en estas superficies. También ayudará a predecir y diseñar nuevos catalizadores plasmónicos. En conjunto, el objetivo es desarrollar herramientas para la energía, la ciencia de los materiales y la química sostenible.

Objetivo

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.