The DOE Chemical Energy program supports basic research in the area of chemical transformations or conversions which are fundamental to new or existing concepts of energy production and storage. A further goal of the program is to identify and develop environmentally benign approaches to the synthesis of chemicals via routes requiring a minimal consumption of energy. These objectives lead naturally to an emphasis on catalysis.

Novel homogeneous and heterogeneous catalysts are constantly being sought to enable the synthesis of desired products from nontraditional reactants, often with the aim of minimizing the production of toxic intermediates or byproducts, or to enable the more efficient production of products via existing reaction pathways. To this end, efforts are undertaken to synthesize unusual chemical and physical environments around a catalytically active center (e.g., novel ligands coordinated around a metal atom or cation, ensembles of metal atoms at the surface of alloys, and molecular clusters of metaloxo species grafted to the surface for a support). Guidance for the strategic synthesis comes from the careful examination of the bonding of reactants, intermediates, and products with catalytically active centers through the use of various spectroscopic techniques. Quantum chemical simulation of the interactions between an active center and reactants, intermediates, and products methods also provide insights into what is required to achieve high activity and selectivity.

The present program is focused on the strategic design of novel catalysts of potential interest for the production of fuels and chemicals in an energy-efficient and environmentally acceptable fashion. Of particular interest are the conversion of alkanes to alkenes and functionalized products, and the synthesis of fuels and chemicals from carbon monoxide and carbon dioxide. To achieve these goals a molecular understanding of catalytically active centers is used together with knowledge of how to synthesize unusual chemical and physical environments at such centers. The program involves a synergistic combination of efforts in the areas of catalyst synthesis, characterization, and evaluation. Quantum chemical simulations of catalytically active centers help guide the interpretation of experimental findings and suggest novel structures to be attempted synthetically. Seven principal investigators - John Arnold, Alexis T. Bell, Robert G. Bergman, Enrique Iglesia,* Gabor A. Somorjai,* T. Don Tilley, and K. Peter C. Vollhardt - pursue independent research goals while extensively collaborating via joint supervisions of graduate students and postdoctoral associates, and by extensively sharing instrumentation. The facilities for atomic-resolution electron microscopy at NCEM, the facilities for X-ray characterization of small crystallites at the ALS, and the supercomputing facilities at NERSC are used as an integral part of the program.

In addition the program features a chemical engineering component, with research conducted by principal investigator John M. Prausnitz, and a nanoscience project headed by Professor Somorjai.*

* Members of the Materials Sciences Division

Principal Investigators

John Arnold
Professor of Chemistry, UC Berkeley; CSD Faculty Scientist, Catalytic Science Program
Publications

Alexis T. Bell
Professor of Chemistry, UC Berkeley; CSD Senior Faculty Scientist, Catalytic Science Program
Publications

Robert G. Bergman
Professor of Chemistry, UC Berkeley; CSD Senior Faculty Scientist, Catalytic Science Program
Projects
Publications

T. Don Tilley
Professor of Chemistry, UC Berkeley; CSD Senior Faculty Scientist, Catalytic Science Program Leader
Publications

K. Peter C. Vollhardt
Professor of Chemistry, UC Berkeley; CSD Senior Faculty Scientist, Catalytic Science Program
Projects
Publications