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Theoretical studies in catalysis and electrocatalysis: from fundamental knowledge to catalyst design

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Abstract

Catalytic processes are an indispensable part of a large number of contemporary technologies that stimulate a constant research and development effort in the field. Computational methods represent a valuable tool to investigate crucial steps of catalytic cycles able to reveal the main characteristics of a catalyst and provide a basis for the design of materials with superior catalytic activity. This review is focused on the recent advances in density functional theory studies of the interactions of reactive species and intermediates with solid surfaces. As examples, we discuss the catalysts for the CO oxidation and electrocatalysis of H2 and O2 electrode reactions. We demonstrate how the theoretical modelling can contribute to the understanding of catalytic processes and help to design new catalysts and electrocatalysts.

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Acknowledgments

I.A.P. and S.V.M. acknowledge the support provided by the Serbian Ministry of Education, Science and Technological Development through the contract no. III45014. I.A.P. and N.V.S. acknowledge the support provided by the Swedish Research Council through the project “Catalysis by metal clusters supported by complex oxide substrates”. S.V.M. also acknowledges the support provided by the Serbian Academy of Sciences and Arts through the project “Electrocatalysis in the contemporary processes of energy conversion”.

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Authors and Affiliations

  1. Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11158, Belgrade, Serbia

    Igor A. Pašti & Slavko V. Mentus

  2. Multiscale Materials Modelling, Materials Science and Engineering, School of Industrial Engineering and Management, KTH - Royal Institute of Technology, Brinellvägen 23, 100 44, Stockholm, Sweden

    Natalia V. Skorodumova

  3. Department of Physics and Astronomy, Uppsala University, Box 516, 751 20, Uppsala, Sweden

    Natalia V. Skorodumova

  4. Serbian Academy of Sciences and Arts, Knez Mihajlova 35, 11000, Belgrade, Serbia

    Slavko V. Mentus

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  1. Igor A. Pašti
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  2. Natalia V. Skorodumova
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Correspondence to Slavko V. Mentus.

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Pašti, I.A., Skorodumova, N.V. & Mentus, S.V. Theoretical studies in catalysis and electrocatalysis: from fundamental knowledge to catalyst design. Reac Kinet Mech Cat 115, 5–32 (2015). https://doi.org/10.1007/s11144-014-0808-x

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