HEИндивидуална стипендия2023–2025

PhotoSurf · Computational study of on-surface catalysis induced by ligh

„Хоризонт Европа“ — Действия „Мария Склодовска-Кюри“

Период: 2023-09-01 → 2025-08-31
Финансиране от ЕС: 165 313 €
Участници: 1
Схема: HORIZON-TMA-MSCA-PF-EF

Линиите свързват координатора с партньорите.

Накратко на български

Фотохимичните процеси върху повърхности изследват как светлината задейства химични реакции между молекули, подредени в специални структури. Разработването на изчислителни инструменти за тези процеси помага да се разбере как да се контролира взаимодействието на молекулите и абсорбцията на светлина.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Computational study of on-surface catalysis induced by ligh

The main hypothesis behind this proposal is that only an adequate combination of experiments with theory can result in a description of fundamental processes leading to innovating technology. This is particularly true for interdisciplinary research, and in particular for new disciplines positioned at the cutting edge of knowledge. Photochemistry on-surfaces is a new field evolved from on-surface synthesis that combines the knowledge acquired by organic chemistry in light-mediated reactions with the world of surface-catalysis and low dimensional materials. The objective of this fellowship will be to develop computational tools and protocols for rationalizing these processes. Objectives Objective 1: molecular self-assembly. In on-surface photocatalysis the role of the self-assembly of the molecules play a crucial role. Self-assembly of the molecules is driven by two main interactions: molecule-molecule and surface-molecule interactions. To study this, we propose to do a screening of different molecular substituent terminal groups, with a classical Molecular Mechanics approach and a final QM/MM relaxation. We will also create a python package with all the workflow in an intuitive way and easy to use. Objective 2: molecular light absorption on surfaces. Another objective will be the study of light absorption of these molecules on the surface. It is known that the addition of substituent can have an impact in the wavelength absorption. It is also known that the self-assembly of the molecules can play a role in the wavelength absorption spectrum. In these work packages we will use the most promising molecules found in the self-assembly. From this part we want to clarify the wavelength at which we have to illuminate the molecules to promote the reaction and increase the quantum yield. Objective 3: molecular coupling induced by light. Another important point is understanding the mechanism of light-induced reaction on a surface. Several computational studies of photochemical reactions have been done in the gas phase or liquid environment. However, the role of the different surfaces in these reactions is not clear. We propose to study this reaction in different ways to clarify the role of the surface. We want to see the role of the surface in potential energy and also with out of equilibrium dynamics such as Non-Adiabatic Molecular Dynamics (NAMD) with electronics transitions.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

On surface synthesis is an emerging field that aims to adapt traditional organic chemistry reactions to the fabrication of atomically precise low-dimensional nanostructures. This has been made possible thanks to the catalytic properties of surfaces and their 2D confinement. Despite the rapid development of this field, there are still key fundamental aspects that require additional efforts. One of the main problems is the strong interaction of nanostructures with the catalytic metal surface that results in a real impeachment for applications due to the difficulty of decoupling the nanostructures from the surface. To solve this, the community, and the host group, have turned its attention to the use of photoreactions on an insulator for the formation of these nanostructures and low-dimensional materials without the use of thermal catalyzed processes on a metal surface.The scientific objective of this fellowship is to develop computational tools to rationalize, and finally predict, possible photochemical reaction pathways of organic molecules deposited on surfaces. In particular we have three main objectives: create a virtual screening method for the study of molecular self-assembly on surface; study the effect of surface, substituent and self-assembly in the absorption spectrum of the molecule and a computational study of the photo reaction that can takes places on the surface. For these objectives we will take advantage of the computational tools developed during the phD and postdoc of the applicant for others fields, like biochemistry and wet chemistry, and apply them and develop new ones for the field of on-surface photochemistry together with the host-group . This synergistic approach, together with the experience and facilities of the host and collaborators, will lead to the successful completion of the project and to the strengthening the career development of the Researcher.

Оригинален текст от CORDIS (на английски).

Участници

AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS · MadridКоординаторИспания