Computational search for catalytic materials potentially offer a highly accelerated path towards addressing some of our time’s most pertinent technological and societal challenges. The systematic introduction of linear energy relations as a dimensionality reduction tool in catalyst searches lead to what is now referred to as the “descriptor-based search approach”. This approach has been successful in finding leads for novel heterogeneous catalysts and electro-catalysts. Many challenges still persist for the descriptor-based search approach to become a standard tool for “catalysts engineering”.[1]  The introduction of error-estimating functionals for density functional theory allows new and alternative ways of evaluating mechanisms and kinetics of catalytic reactions, and the integration of these functionals with descriptor-based search will be illustrated.<br/> <br/>[1] “Fundamental Concepts in Heterogeneous Catalysis”, Jens K. Nørskov, Felix Studt, Frank Abild-Pedersen, Thomas Bligaard, John Wiley & Sons, 2014

Elucidation of mechanisms and kinetics using error estimation functionals

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.