Applications of DFT+X in Catalysis

Chair(s):
Heyden, A., University of South Carolina
Co-chair(s):
Kulik, H. J., Massachusetts Institute of Technology

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.

Papers:
8:30 AM
(38a) Prediction of Phase Stability and Transition Pressures in BO2 (B = Ti, V, Ru, Ir) Polymorphs Using DFT+U and Self-Consistent Linear Response Theory
8:50 AM
(38b) A DFT+U and Ab Initio Thermodynamics Approach to Hydrocarbon Oxidation Mechanism Determination on Oxide Catalysts: Propane Oxidation on Zr-Doped CeO2
9:10 AM
(38c) Benchmarking Modern Range Separated DFT Functionals and Ab Initio Wavefunction Theory-in-DFT Embedding for Computational Catalysis Applications
9:30 AM
(38d) Contributions of Dispersion Forces to R-3-Methylcyclohexanone Physisorption on Low and High Miller Index Cu Surfaces
9:50 AM
(38e) What More Can U Do: Alternative Applications of DFT+U
10:10 AM
(38f) Assessing the Reliability of Calculated Catalytic Ammonia Synthesis Rates with Beef-Vdw

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00