Developing an approach for first-principles catalyst design: application to carbon-capture catalysis

Kulik, H.J.; Wong, S.E.; Baker, S.E.; Valdez, C.A.; Satcher, J.H.; Aines, R.D.; Lightstone, F.C.

doi:10.1107/S2053229613027666

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 2
Flow chart indicating the strategy for carbon-capture catalyst design. Starting from the top, first metals and ligands are chosen based on the enzyme, then the dependence of the reaction parameters on the metal–ligand interaction geometry is explored, thirdly reaction-oriented PESs are used as input for a database search, and finally the reaction coordinates of candidates from the search are obtained.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 70| Part 2| January 2014| Pages 123-131

doi:10.1107/S2053229613027666

Follow Acta Cryst. C

Search IUCr Journals		doi		Advanced search
Author		volume	page