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Theoretical Aspects of Heterogeneous Catalysis
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Theoretical Aspects of Heterogeneous Catalysis eBook ISBN: 0-306-47667-3 Print ISBN: 1-4020-0127-4 ©2002 Kluwer Academic Publishers New York, Boston, Dordrecht, London, Moscow Print ©2001 Kluwer Academic Publishers Dordrecht edited by Marco Antonio Chaer Nascimento TABLE OF CONTENTS Preface 1.Theoretical Study of Reactions Catalyzed by Acidic Zeolite X. Rozanska, R.A. van Santen and F. Hutschka 2.Quantum Chemical Modeling the Location of Extraframework Metal Cations in Zeolites G.N. Vayssilov 3.Chemical Reactions of Alkanes Catalyzed by Zeolites E.A. Furtado and M.A. Chaer Nascimento 4.Ab Initio Simulations of Zeolites Reactivity J.G. ángyán, D. Parsons and Y. Jeanvoine 5.Modelling of Oxide-Supported Metals M.Alfredsson, S.T. Bromley and C.R.A. Catlow 6.Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces F. Illas, C. Sousa, J.R.B. Gomes, A. Clotet and J.M. Ricart 7.Role of Point Deffects in the Catalytic Activation of Pd Atoms Supported on the MgO Surface G. Pacchioni, L. Giordano, A.M. Ferrari, S. Abbet and U. Heiz 8.The Valency Effect on Reaction Pathways in Heterogeneous Catalysis : Insight from Density Functional Theory Calculations A. Michaelaides and P. Hu 9.The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces C.G.P.M. Bernardo and J.A.N.F. Gomes Subject Index Theoretical Approaches of the Reactivity at MgO (100) and (110) Surfaces C. Minot [ Last edited by daiqiguang on 2007-6-2 at 11:23 ] |
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