Orbital-Dependent Density Functionals for Chemical Catalysis

Abstract : Catalyzed reactions are important for synthesizing new materials, for energy production and conversion, and for electrochemical, photochemical, and solar cells and devices. The objective of the project was to develop better orbital-dependent density functionals and improved algorithms for applications of computational chemistry to catalysis. The technical approach was to propose new functional forms for the density functional and new algorithms for applying them and to test and validate those functionals and algorithms by applications to databases of experimental and accurate theoretical data and to important practical problems in current catalytic research. At a fundamental level we continued to explore the questions of what functional dependences must be present in the exchange-correlation energy for density functional theory to have improved predictive ability for catalysis involving transition metals. The rest was that we developed improved methods for modeling catalysis, for improved catalytic ligand design, and for understanding and predicting selectivity and specificity in catalytic reactions.