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Advances in Sustainable Catalysis: A Computational Perspective.

Matthew G Quesne1, Fabrizio Silveri1, Nora H de Leeuw1

  • 1School of Chemistry, Cardiff University, Cardiff, United Kingdom.

Frontiers in Chemistry
|April 30, 2019
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Computational chemistry offers green solutions for sustainable chemical production. Advanced theoretical techniques like DFT enable "catalysis by design" for vital fuels and fine chemicals.

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Area of Science:

  • Computational chemistry
  • Sustainable chemistry
  • Catalysis

Background:

  • Societal transition to sustainability presents challenges and opportunities.
  • Computational chemistry can drive innovation in green chemical synthesis.

Purpose of the Study:

  • To highlight the role of computational chemistry in developing sustainable chemical processes.
  • To showcase "catalysis by design" using theoretical techniques.

Main Methods:

  • Utilizing first-principles approaches.
  • Applying quantum mechanics/molecular mechanics (QM/MM).
  • Employing unrestricted density-functional theory (DFT) and periodic boundary conditions.

Main Results:

  • Demonstrating the application of theoretical techniques to biocatalysis.
  • Analyzing homogeneous and heterogeneous catalysts of various sizes and morphologies.
  • Gaining insights into catalytic reaction mechanisms.

Conclusions:

  • Theoretical techniques are crucial for understanding and designing catalysts.
  • Computational chemistry provides invaluable insights for greener chemical routes.
  • Enabling sustainable production of fuels and fine chemicals through advanced modeling.