Modeling surface organometallic chemistry catalysts


Metallo-complexes supported on a substantially inert support are active catalysts for the industrially relevant transformation of hydrocarbons into added value chemicals. In this research project we apply Density Functional Theory to rationalize these catalytic processes. Efforts are made to assist the experimental structural characterization of these catalysts, and to explain the observed reactivity, with the final scope of contributing to the development of more efficient catalysts.

  • Yury Minenkov,
  • Sai Vummaleti,
  • Abdesslem Jedidi
      •  Understanding Tantalum-Catalyzed Ethylene Trimerization: When Things Go Wrong
          Y. Chen, R. Credendino, E. Callens, M. Atiqullah, M.А. Al-Harthi, L. Cavallo, J.-M. Basset
          ACS Catal., 3, 1360., (2013)
      •  Mechanism of n-Butane Hydrogenolysis Promoted by Ta-Hydrides Supported on Silica
          F.A. Pasha, L. Cavallo, J.-M. Basset
          ACS Catal., 4, 1868., (2014)
      •  Major Difference in Visible-Light Photocatalytic Features between Perfect and Self-Defective Ta3N5 Materials: A Screened Coulomb Hybrid DFT Investigation
          M. Harb, L. Cavallo, J.M. Basset
          J. Phys. Chem. C.,118, 20784, (2014)
      •  Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint
          M. Harb, P. Sautet, E. Nurlaela, P. Raybaud, L. Cavallo, K. Domen, J.-M. Basset, K. Takanabe
          PCCP., 16, 20548, (2014)
      •  Tethering Metal Ions to Photocatalyst Particulate Surfaces by Bifunctional Molecular Linkers for Efficient Hydrogen Evolution
          W. Yu, T. Isimjan, S. Del Gobbo, D.H. Anjum, S. Abdel-Azeim, L. Cavallo, A.T. Garcia-Esparza, K. Domen, W. Xu, K. Takanabe
          Chemsuschem, 7, 2575, (2014)