Research Areas

Catalysis Science

This program accepts and reviews proposals continuously under the annual FOA entitled, “Continuation of Solicitation for the Office of Science Financial Assistance Program.pdf file (376KB)”. However, it makes most funding decisions around May 15 each year. Proposals must be received at least six months in advance to that date, that is, by November 15, to be guaranteed consideration for funding by the following September 30. Preproposals or white papers are strongly encouraged for all new proposals and should be submitted well in advance. Please contact the program manager prior to submission.

This research area develops the fundamental scientific principles enabling rational catalyst design and chemical transformation control. Emphasis is on the atomistic understanding of the reaction mechanism enabling proper identification, understanding, and control of catalytic active sites.  Therefore proposals should be focused on the investigation of catalytic reaction mechanisms of specific energy-relevant chemical reactions. Such mechanistic studies may be integrated with one or more of the following activities: 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 reaction centers designed to tune molecular-level catalytic activity and selectivity; study of structure-reactivity relationships of inorganic, organometallic or hybrid catalytic materials in solution or supported on solids; dynamics of catalyst structure relevant to catalyst stability; experimental determination of potential energy landscapes for catalytic reactions; development of novel spectroscopic techniques and structural probes for in-situ/operando characterization of the dynamics of catalytic processes; studies that utilize surface science methods involving well-defined model systems, yet closely related to practical catalysts and practical energy-relevant catalytic reaction conditions; and development of new theory, modeling, data handling and simulation methods specialized for catalysis and integrated with experiments aimed to design and predict reacting system behavior.  Dedicated laboratory equipment and special computational resources will be provided on a case by case basis. Inquire with the program managers as to the appropriateness of the request.

A long term goal of this program is to promote the convergence of heterogeneous, homogeneous, electrocatalysis, and bio catalysis when appropriate, as a means to derive novel catalysts that are selective for fuel and chemical production from both fossil and renewable feedstocks. Another long-term goal is to maximize the atom and energy efficiency of chemical transformations. In addition, we seek to develop several emerging areas of catalysis, including: identification of catalytic carbon-neutral routes to long-term energy sustainability, such as: thermocatalytic production of H2, NH3, and other chemicals without secondary greenhouse gas emissions; selective and low-temperature activation of lower or higher alkanes or multifunctional molecules using non-precious or non-metallic catalysts; catalytic reaction mechanisms influenced by weak forces in confined or open catalytic environments; electrochemical and photo-electrochemical conversion of natural compounds or secondary products into chemicals and fuels; reactions in water, ionic liquids, and under extreme conditions; and quantitative and reproducible determination of kinetics and mechanisms, open source computational approaches and shared databases leading to benchmarks for catalytic properties. This program does not support the study of reactions that are not relevant to the missions of DOE.

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 .pdf file (105KB)and budget request.

For more information about this research area, please contact Dr. Viviane Schwartz or Dr. Charles Peden.

Last modified: 10/31/2016 10:18:53 AM