Theoretical design of effective catalysts, in conjunction with the identification of guiding design principles and strategies, is a Holy Grail in Chemistry. Although further progress will benefit from additional computational advances, theoretical studies have already enhanced the design of molecular electrocatalysts, photocatalysts, and enzymes.
Revised: May 18, 2017 |
Published: March 21, 2017
Citation
Hammes-Schiffer S. 2017.Catalysts by Design: The Power of Theory.Accounts of Chemical Research 50, no. 3:561-566.PNNL-SA-122636.doi:10.1021/acs.accounts.6b00555