Solar Dinitrogen Activation

Información del proyecto

SOLARACT

Identificador del acuerdo de subvención: 703860

DOI

10.3030/703860

Proyecto finalizado el 23 Febrero 2017

Fecha de la firma de la CE 18 Febrero 2016

Fecha de inicio 1 Abril 2016

Fecha de finalización 31 Marzo 2018

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total

€ 166 156,80

Aportación de la UE

€ 166 156,80

Coordinado por

UNIVERSITAT WIEN
Austria

Objetivo

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.

Ámbito científico (EuroSciVoc)

• ciencias naturales › ciencias químicas › química física › química cuántica
• ciencias naturales › ciencias físicas › óptica › espectroscopia › espectroscopia de absorción
• ciencias naturales › ciencias químicas › catálisis
• ciencias naturales › matemáticas › matemáticas puras › geometría
• ingeniería y tecnología › ingeniería ambiental › energía y combustibles

Palabras clave

• Quantum chemistry
• ab initio excited state dynamics simulations
• computational photochemistry
• theoretical spectroscopy
• transition metal chemistry
• dinitrogen activation
• small molecule activation

Programa(s)

• H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions PROGRAMA PRINCIPAL
  
• H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
  

Tema(s)

• MSCA-IF-2015-EF - Marie Skłodowska-Curie Individual Fellowships (IF-EF)
  

Régimen de financiación

MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)

Convocatoria de propuestas

H2020-MSCA-IF-2015

Coordinador

UNIVERSITAT WIEN

• Aportación neta de la UEn: € 166 156,80
• Dirección: UNIVERSITATSRING 1 ; 1010 WIEN ; Austria
• Región: Ostösterreich › Wien › Wien
• Tipo de actividad: Higher or Secondary Education Establishments
• Coste total: € 166 156,80