AUTHOR=Quesne Matthew G. , Silveri Fabrizio , de Leeuw Nora H. , Catlow C. Richard A. TITLE=Advances in Sustainable Catalysis: A Computational Perspective JOURNAL=Frontiers in Chemistry VOLUME=7 YEAR=2019 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00182 DOI=10.3389/fchem.2019.00182 ISSN=2296-2646 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.