Advances in sustainable catalysis: a computational perspective

Quesne, Matthew G., Silveri, Fabrizio, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7 , 182. 10.3389/fchem.2019.00182

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Abstract

The enormous challenge of moving our societies to a more sustainable future offers several exciting opportunities for computational chemists. The first principles approach to “catalysis by design” will enable new and much greener chemical routes to produce vital fuels and fine chemicals. This prospective outlines a wide variety of case studies to underscore how the use of theoretical techniques, from QM/MM to unrestricted DFT and periodic boundary conditions, can be applied to biocatalysis and to both homogeneous and heterogenous catalysts of all sizes and morphologies to provide invaluable insights into the reaction mechanisms they catalyze.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry
ISSN:	2296-2646
Date of First Compliant Deposit:	14 May 2019
Date of Acceptance:	7 March 2019
Last Modified:	05 Aug 2024 14:29
URI:	https://orca.cardiff.ac.uk/id/eprint/122471

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