Applications of DFT+X in Catalysis II
AIChE Annual Meeting
2013
2013 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Oral
Yosemite B
Hilton
Tuesday, November 5, 2013 - 3:15pm to 5:45pm
Chair(s)
Co-chair(s)
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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