Computational Chemistry

Main content

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.

Cooperativity between Al Sites Promotes Hydrogen Transfer and Carbon–Carbon Bond Formation upon Dimethyl Ether Activation on Alumina. (ACS Cent. Sci., 2015, 1 (6), pp 313–319.)
Adjacent Lewis acid sites on alumina play in concert to activate dimethyl ether via H-transfer yielding CH4 and surface formate or olefins and H2O. (ACS Cent. Sci., 2015, 1 (6), pp 313–319.)

Selected Publications

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. ACS Central Science 2015, 1, 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. Inorg. Chem., 2015, 54, 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. Angew. Chem. Int. Ed. 2014, 53, 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. PNAS, 2014, 111, 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. J. Am. Chem. Soc., 2012, 134 (35), pp 14430–14449.


For more work on the field of computational chemistry see Comas-Vives group

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