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Modeling the Adsorption of CO on Small Pt, Fe and Co Clusters for the Fischer–Tropsch Synthesis

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Abstract

The adsorption of CO on Fe, Pt and Co clusters was modeled by the DFT approach using the B3LYP and the BPW91 functionals together with the LANL2DZ and the 6-31G(d) basis set. These calculations show that although CO adsorbs more strongly on Pt than on either Fe or Co, the dissociation energy on Fe and on Co is lower than the corresponding dissociation energy on Pt. Therefore, the activation energy for dissociation is not determined by the adsorption energy. Additionaly, the CO bond distances also do not show any correlation to the adsorption energy.

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Acknowledgments

We gratefully acknowledge financial support from FAPERJ (grant 26/152.786/2006), ANP, CNPq (grant 47611/2006-0), and Petrobrás (Projeto GTL).

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Authors and Affiliations

  1. Laboratório de Tecnologias Verdes (GreenTec)—Escola de Química, Centro de Tecnologia, Universidade Federal do Rio de Janeiro, Room E-211, Rio de Janeiro, RJ, Brazil

    Rafael de Souza Monteiro & Donato A. G. Aranda

  2. Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense, Outeiro de São João Batista, s/n, 24020-141, Niteroi, RJ, Brazil

    Lílian W. C. Paes & José Walkimar de M. Carneiro

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  1. Rafael de Souza Monteiro
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  2. Lílian W. C. Paes
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  3. José Walkimar de M. Carneiro
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  4. Donato A. G. Aranda
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Correspondence to José Walkimar de M. Carneiro.

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de Souza Monteiro, R., Paes, L.W.C., de M. Carneiro, J.W. et al. Modeling the Adsorption of CO on Small Pt, Fe and Co Clusters for the Fischer–Tropsch Synthesis. J Clust Sci 19, 601–614 (2008). https://doi.org/10.1007/s10876-008-0210-9

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  • DOI: https://doi.org/10.1007/s10876-008-0210-9

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