H2020Индивидуална стипендия2016–2018

SOLARACT · Solar Dinitrogen Activation

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2016-04-01 → 2018-03-31
Финансиране от ЕС: 166 157 €
Участници: 1
Схема: MSCA-IF

Линиите свързват координатора с партньорите.

Накратко на български

Молекулярни катализатори се изследват чрез компютърни симулации, за да се разбере как слънчевата светлина разкъсва силно свързаните азотни молекули. Това помага за разработването на устойчиви химически процеси, като например производството на амоняк от евтин и достъпен азот.

Този кратък обзор е генериран от изкуствен интелект

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

Резултати накратко

Solar Dinitrogen Activation

The project SolarAct aimed at a fundamental theoretical understanding of molecular catalysts that use sunlight energy to break the very strong dinitrogen molecule (N2). Breaking the dinitrogen triple bond, one of the strongest molecular bonds in nature, is a promising target in chemistry research as it will open opportunities for the development of sustainable chemical processes that make use of the abundant and very cheap resource dinitrogen. Such sustainable chemical processes may include the production of ammonia (NH3) as a “solar fuel” or the synthesis of value-added products from a non-fossil resource. This project sought to understand the mechanisms that govern dinitrogen splitting in a new class of catalysts: complexes with linear metal-nitrogen-nitrogen-metal cores that cleave the N-N bond upon irradiation with light from the solar spectrum. The approach was exclusively computational, using ab initio excited state dynamics simulations and multiconfigurational quantum chemistry methods. Using this combination of state-of-the-art methodologies, the goal was to unravel the working principles of known dinitrogen photocleavage catalysts and to identify improved catalysts with higher efficiencies and/or cheaper and benign metals.

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

Цел на проекта

SolarAct aims at a fundamental theoretical understanding of transition metal catalysts that mediate the photochemical bond cleavage of the dinitrogen molecule. The efficient activation of dinitrogen (N2) as an abundant and thus very cheap resource is a promising target for the development of sustainable chemistry, e.g. to produce NH3 as a “solar fuel” or synthesize value-added products relevant for chemical industry. A new approach in N2 activation is the photolytic N-N bond cleavage in linear M-N-N-M complexes, for which five synthetic examples are known. However, the dynamical processes inducing N-N cleavage in these complexes after light excitation are not understood at a molecular level. SolarAct is the first research project to unravel the working principles of the existing N2 photoactivation catalysts using a combination of ab initio excited state dynamics simulations and multiconfigurational quantum chemistry methods. The project will push the boundaries of excited state dynamics simulations and provide a proof of principle for their application to dimeric transition metal complexes with demanding electronic structures. The key requirements for N2 photocleavage will be rationalized by systematic in silico variations of the known systems, culminating in improved N2 photoactivation catalysts according to a design target formulated for SolarAct. The researcher will transfer expertise in computational transition metal chemistry and theoretical spectroscopy to the host group and will gain expertise in novel methods for static and dynamic chemistry problems. A cross-sectorial and interdisciplinary workshop will increase the researcher's and host's networks. The researcher will emerge from SolarAct fully qualified for an independent career, including a unique, highly competitive research profile, enhanced presentation proficiency, optimal teaching and management skills, a wide scientific network and a breadth of dissemination and public engagement experiences.

Оригинален текст от CORDIS (на английски).

Участници

UNIVERSITAT WIEN · WienКоординаторАвстрия