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Studies in Surface Science and Catalysis
Volume 133, 2001,Pages 399-407
Reaction Kinetics and the Development and Operation of Catalytic Processes, Proceedings of the 3rd International Symposium
Catalyst design for reactions with synthesis gas

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G.P. Valença
, a and E.S. Gonçalvesa
aDepartment of Chemical Processes, School of Chemical Engineering, CampinasState University, UNICAMP, 13081-970, Campinas, SP, Brazil
Available online 8 August 2007.
Bond Order Conservation-Morse Potential (BOC-MP) formalism is used tostudy the change in activation energy for different elementary steps involving all possible chemical species on any metallic surface in order to identify optimum catalysts for the production of methane, methanol or ethylene from synthesis gas. All possible steps are analyzed for the methanation reaction. It is assumed that the reaction occurs on pure metallic surfaces, thus, the influence of the support or promoters is not taken into account. The method suggests that Ni is a more selective for methanation reaction, in agreement with the fact that Ni/Si02 is the real catalyst used industrially. On the other hand on the surface of Fe or W the reaction may result in the formation of adsorbed C, also in agreement with experiment.