This research area develops the fundamental scientific principles enabling rational catalyst design and chemical transformation control. Research includes the identification of the elementary steps of catalytic reaction mechanisms and their kinetics; construction of catalytic sites at the atomic level; synthesis of ligands, metal clusters, and bio-inspired reaction centers designed to tune molecular-level catalytic activity and selectivity; the study of structure-reactivity relationships of inorganic, organic, or hybrid catalytic materials in solution or supported on solids; the dynamics of catalyst structure relevant to catalyst stability; the experimental determination of potential energy landscapes for catalytic reactions; the development of novel spectroscopic techniques and structural probes for in situ characterization of catalytic processes; and the development of theory, modeling, and simulation of catalytic pathways. Capital equipment funding is provided for items such as ultrahigh vacuum equipment with various probes of interfacial structure, spectroscopic analytical instrumentation, and specialized cells for in situ synchrotron-based experiments, and computational resources.
Catalytic transformations impact an enormous range of DOE mission areas. Particular emphasis is placed on catalysis relevant to the conversion and use of fossil and renewable energy resources and the creation of advanced chemicals. Catalysts are vital in the conversion of crude petroleum and biomass into clean burning fuels and materials. They control the electrocatalytic conversion of fuels into energy in fuel cells and batteries and play important roles in the photocatalytic conversion of energy into chemicals and materials. Catalysts are crucial to creating new, energy-efficient routes for the production of basic chemical feedstocks and value-added chemicals. Environmental applications of catalytic science include minimizing unwanted products and transforming toxic chemicals into benign ones, such as the transformation of chlorofluorocarbons into environmentally acceptable refrigerants.
To obtain more information about this research area, please see our Core Research Area descriptions and the proceedings of our Principal Investigators' Meetings. To better understand how this research area fits within the Department of Energy's Office of Science, please refer to the Basic Energy Science's organization chart (51KB) and budget request.
For more information about this research area, please contact Dr. Raul Miranda.