Applications of DFT+X in Catalysis | AIChE

Applications of DFT+X in Catalysis


Heyden, A., University of South Carolina


The localized density and generalized gradient approximations used in many exchange correlation functionals have known limitations in modeling highly correlated systems, systems where van der Waals forces are important, and systems where there are oxidation state changes and localized electrons. These limitations affect the accuracy and suitability of density functional theory in some areas of catalysis. A variety of approaches are being developed to mitigate the limitations including DFT+D methods to include dispersion, and DFT+U and hybrid functionals that can address electron localization and correlation limitations. This session solicits contributions that utilize these methods for applications in catalysis.




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