SP7 – Novel Catalyst Design

SP7 – Novel Catalyst Design


We seek to develop catalysts that work at significantly lower temperatures by careful design using directed assembly principles. The modelling will be designed to predict catalysts which can operate under moderate conditions and obtain families of the products selectively. By incorporating the catalysts in a well-designed ionic liquid capture agent operating at the boundary between physi- and chemisorption we aim to use the support to amplify the reduction in activation energy.

Main Achievements:

  • Modelled Copper oxides (Cu2O and CuO) and Iron sulfides (FeS and Fe3S4) towards our aim to determine and optimised transition metal based catalysts.
  • Investigated the catalytic activity for the optimal structures and determined structures/compositions of the reactive sites of these two systems.
  • Determined detailed reaction pathways for the direct conversion of CO2 to fuels for both copper oxides and iron sulfides.
  • Our conclusive modelling and experimental results for iron sulfides show that iron sulfide nano-particles facilitate a low-energy pathway for CO2 conversion to formic acid and methanol at room temperature and pressure.
  • Computational studies have also identified the reaction mechanism at the relevant pH of the reaction, where the CO2 is present in the solution as bicarbonate HCO3 .

Selected Outputs:

  • “A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4”, A. Roldan, D. Santos-Carballal and N. H. de Leeuw, The Journal of Chemical Physics, 2013 (DOI: 10.1063/1.4807614)
  • “Cu2O surfaces reconstruction and CO2 adsorption: A DFT(D)+U Study2,  A Kumar Mishra,  15th International Conference on Theoretical Aspects of Catalysis (ICTAC15), London, UK,  30 June- 4 July 2014 (Poster presentation)

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