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Acta Cryst. (2014). C70, 123-131  [ doi:10.1107/S2053229613027666 ]

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

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

Synopsis: An approach to first-principles catalyst design is presented in which models are used to elucidate geometric-energetic-activity relationships. These design principles are then employed to search structural databases for matching candidate catalysts in the example CO2 hydration reaction.

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