Advances in Sustainable Catalysis: A Computational Perspective

Matthew G. Quesne, Fabrizio Silveri, Nora H. de Leeuw, C. Richard A. Catlow
2019 Frontiers in Chemistry  
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
more » ... o both homogeneous and heterogenous catalysts of all sizes and morphologies to provide invaluable insights into the reaction mechanisms they catalyze.
doi:10.3389/fchem.2019.00182 pmid:31032245 pmcid:PMC6473102 fatcat:knejnprufzaptnqb2fyxm5ufyq