Computational Chemistry
Our group uses state-of-the-art computational methods to unravel the structure and reactivity of single-site catalysts such as grafted metal complexes, oxides and zeolites.
Selected Publications
K. Larmier, W. Liao, S. Tada, E. Lam, R. Verel, A. Bansode, A. Urakawa, A. Comas-Vives, C. Copéret. CO 2 -to-Methanol Hydrogenation on Zirconia-Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal–Support Interface. external pageAngew. Chem. Int. Ed. 2017, 56, pp 2318-2323.
A. Comas-Vives, M. Valla, C. Copéret, P. Sautet. Cooperativity between Al-sites Promotes H-Transfer and Carbon-Carbon Bond Formation upon Dimethylether Activation on Alumina. external pageACS Central Science 2015, 1, pp 313-319.
M. P. Conley, M. F. Delley, F. Núñez-Zarur, A. Comas-Vives, C. Copéret. Heterolytic Activation of C–H Bonds on CrIII–O Surface Sites Is a Key Step in Catalytic Polymerization of Ethylene and Dehydrogenation of Propane. external pageInorg. Chem. 2015, 54, pp 5065–5078.
P. Wolf, M. Valla, A. J. Rossini, A. Comas-Vives, F. Nunez-Zarur, B. Malaman, A. Lesage, L. Emsley, C. Copéret, I. Hermans. NMR Signatures of the Active Sites in Sn-β Zeolite. external pageAngew. Chem. Int. Ed. 2014, 53, pp 10179-10183.
M. Delley, F. Nunez-Zarur, M. P. Conley, A. Comas-Vives, G. Siddiqi, S. Norsic, V. Monteil, O. V. Safonova, C. Copéret. Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates. external pagePNAS 2014, 111, pp 11624-11629.
R. Wischert, P. Laurent, C. Copéret, F. Delbecq, P. Sautet. γ-Alumina: The Essential and Unexpected Role of Water for the Structure, Stability, and Reactivity of “Defect” Sites. external pageJ. Am. Chem. Soc. 2012,134(35), pp 14430–14449.