345 Applications of DFT+X in Catalysis II

Tuesday, November 5, 2013: 3:15 PM
Yosemite B (Hilton)
Description:
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.

Sponsor:
Catalysis and Reaction Engineering Division

Chair:
John R. Kitchin
Email: jkitchin@andrew.cmu.edu

Co-chairs:
John A. Keith
Email: john.keith@gmail.com

Heather J. Kulik
Email: hkulik@stanford.edu

- indicates paper has an Extended Abstract file available on CD.

File available
3:45 PM
(345b) Support Interactions in MoS2 for Hydrogen Evolution
Charlie Tsai, Frank Abild-Pedersen and Jens K. Norskov

4:00 PM
File available
4:45 PM
(345f) Modeling Photoelectrochemical Water Oxidation and CO2 Reduction With DFT+U, DFT+D, and Heterogeneous Solvation
John A. Keith, Dalal K. Kanan, Peilin Liao, Ana B. Muñoz-García and Emily A. Carter

5:00 PM
See more of this Group/Topical: Catalysis and Reaction Engineering Division