Computational and experimental studies of zeolitic catalysis

Lines connect the coordinator with its partners.

Project objective

Research objectives and content The overall aim of the work is to elucidate the molecular processes accompanying the activation and operation of the nickel zeolite Y catalyst in the cyclotrimerisation of acetylene. The project will employ a unique combination of experimental and computational methods. The synchrotron radiation techniques (both diffraction and EXAFS) will be complemented by neutron scattering studies in order to determine structures and structural changes in the catalyst. Studies at the atomic and molecular level will also be modelled by computational techniques (principally energy minimisation and molecular dynamics). Dynamical simulations will also be employed to model the diffusion of acetylene towards the Ni2+ cation in the supercage of the activated catalyst. In the final stage of the work, electronic structure methods based on density functional theory will be used to model the detailed mechanism of the cyclotrimerisation reaction. The outcome of the project will be a detailed understanding at the molecular level of the catalysis in this key system. Training content (objective, benefit and expected impact) The project will give an excellent training in the techniques of high resolution powder diffraction (both X-ray and neutron). EXAFS and both forcefield and electronic structure based computer modelling methodologies. The project will exploit these important contemporary techniques in the context of current catalytic research. Links with industry / industrial relevance (22) The Royal Institution catalysis research has close links with industry in the UK, Europe and worldwide. Catalysis is central to the modern chemical industry.

Original text from CORDIS.

Participants

• THE ROYAL INSTITUTION OF GREAT BRITAIN · LONDONCoordinatorUnited Kingdom

Links

• View on CORDIS