Orbital-Dependent Density Functionals for Chemical Catalysis
Abstract
We developed two new orbital-dependent density functionals, M08-HX and M08-SO that have excellent performance for predicting noncovalent interactions and chemical reaction barrier heights. We carried out several applications, tests, and validations of density functional theory to problems relevant to catalysis to learn and document the capabilities of density functional theory for this kind of work and to expose possible areas where improvement is needed. Our test systems included the Grubbs metathesis catalysts, Pd coordination compounds, and graphene, all three of which are subjects of recent Nobel Prizes, and we found encouragingly good performance of the Minnesota functionals in each case. We also had dramatic success for gold clusters. We created a catalytic energies database and used it to test 34 density functionals, finding the best performance for the Minnesota functionals. We also studied NMR chemical shielding constants, semiconductor band gaps, reactions of ozone, change polarization effects, basis sets, reaction energies, actinoid chemistry, and geochemistry.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 16, 2011
- Accession Number
- ADA563796
Entities
People
- Donald Truhlar
Organizations
- University of Minnesota