Quesne, MG;
Silveri, F;
de Leeuw, NH;
Catlow, CRA;
(2019)
Advances in sustainable catalysis: A computational perspective.
Frontiers in Chemistry
, 7
, Article 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.
| Type: | Article |
|---|---|
| Title: | Advances in sustainable catalysis: A computational perspective |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.3389/fchem.2019.00182 |
| Publisher version: | https://doi.org/10.3389/fchem.2019.00182 |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10073727 |
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