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Computational Chemistry of Catalytic Biomass Conversion

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Reaction Pathways and Mechanisms in Thermocatalytic Biomass Conversion II

Part of the book series: Green Chemistry and Sustainable Technology ((GCST))

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Abstract

This chapter contains an introduction to the fundamental principles underlying modern computational chemistry methods and their application in the field of the modeling of chemocatalytic biomass conversion. In the methods part, the basics and limitations of wavefunction-based methods and density functional theory (DFT) approaches as well as the classic and ab initio molecular dynamic methodologies are discussed. Their usefulness when applied to practical problems of catalytic biomass valorization is then illustrated by recent mechanistic studies. The important conclusion is that, with such state-of-the-art methods, we can answer increasingly complex questions relevant to the valorization of cellulosic biomass.

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Acknowledgments

This work was financially supported by the European Union FP7 NMP project Novel Cheap and Abundant Materials for Catalytic Biomass Conversion (NOVACAM; FP7-NMP-2013-EU-Japan-604319).

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Authors and Affiliations

  1. Inorganic Materials Chemistry Group, Schuit Institute of Catalysis, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, 513, 5600, MB, Eindhoven, The Netherlands

    Guanna Li, Emiel J. M. Hensen & Evgeny A. Pidko

  2. Institute for Complex Molecular Systems, Eindhoven University of Technology, 513, 5600, MB, Eindhoven, The Netherlands

    Evgeny A. Pidko

Authors
  1. Guanna Li
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  2. Emiel J. M. Hensen
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  3. Evgeny A. Pidko
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Correspondence to Evgeny A. Pidko .

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  1. The Guelph-Waterloo-Centre for Graduate Work in Chemistry (GWC)2, Department of Chemistry, University of Guelph, Guelph, Ontario, Canada

    Marcel Schlaf

  2. Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Dalian, China

    Z. Conrad Zhang

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Li, G., Hensen, E.J.M., Pidko, E.A. (2016). Computational Chemistry of Catalytic Biomass Conversion. In: Schlaf, M., Zhang, Z. (eds) Reaction Pathways and Mechanisms in Thermocatalytic Biomass Conversion II. Green Chemistry and Sustainable Technology. Springer, Singapore. https://doi.org/10.1007/978-981-287-769-7_4

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