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Computation-driven rational design of MoSx-based desulphurization nanocatalysts

Objective

The aim of the Nano-DeSign project is to rationally design a new generation of improved nanostructured MoS2 heterogeneous catalysts by means of computational modelling that will lead the way, in close collaboration with experimental and industrial partners, towards the engineering and use of real world desulphurization catalysts. The combustion of S-containing fossil fuels supposes a threat for the environment (acid rain) as well as for human health in largely populated and industrialized areas. Recent advances in computation and in experimental techniques allow to design and study in atomic detail nanostructured catalysts with new exciting properties that may well allow completely removing sulphur from fossil fuels. Combining the applicant’s and the host’s expertise in DFT-based methods, novel realistic models will be developed to correlate the reactivity of experimentally measured activities to the structural and electronic features of these systems. The completion of the proposed goals would significantly contribute to remediating the amount of S emitted to the atmosphere and extending the fundamental knowledge of the chemical and physical properties of S-based materials and chemical processes.

Field of science

  • /engineering and technology/environmental engineering/energy and fuels

Call for proposal

FP7-PEOPLE-2013-IEF
See other projects for this call

Funding Scheme

MC-IEF - Intra-European Fellowships (IEF)

Coordinator

AARHUS UNIVERSITET
Address
Nordre Ringgade 1
8000 Aarhus C
Denmark
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 221 154,60
Administrative Contact
Bodil Mølgaard (Mrs.)