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Institute for Integrated Catalysis

Researchers Detail New Approach for Finding Catalysts to Improve Hydrogen Production and Storage and Carbon Dioxide Reduction Efforts

(March 2007)

Dan DuBois made his presentation, "Role of the first coordination sphere in hydrogen oxidation/production, hydrogen storage, and carbon dioxide reduction catalysts," at the 233rd ACS National Meeting in Chicago, IL, Tuesday March 27, at 10:00 a.m. at McCormick Place East, room E270, Level 2.A related presentation,

"The Role of the Second Coordination Sphere in Hydrogen Oxidation Catalyzed by Nickel Complexes," focused on using the new technique to examine a nickel-based catalyst for hydrogen production and oxidation was given on Monday, March 26 by Mary Rakowski DuBois.


CHICAGO – After nearly 10 years of work, researchers are beginning to see the relationships between "global energy maps" of a material and its effectiveness as a catalyst. Pacific Northwest National Laboratory researcher Daniel DuBois described the models he and colleagues have developed to help predict and design better catalysts at the national meeting of the American Chemical Society.

These global energy maps detail the amount of energy it takes a variety of materials to get over the activation barrier and speed up a chemical reaction. Dubois and his team are applying this new approach to relevant problems such as how to make hydrogen from water. They have found a new catalyst that approaches the activity level of the enzyme hydrogenase, which is currently the fastest known catalyst to reduce water to its hydrogen component.

They are continuing to use the new method to discover a catalyst that is durable, fast acting and takes the minimum amount of energy to convert water to hydrogen. They are also looking for catalysts that will enhance hydrogen storage and carbon dioxide reduction.

The team continues to refine empirical models that will allow them to predict the energies of each intermediate catalytic step and develop a tool that provides far greater chances of identifying better catalysts than serendipity or simply tweaking materials that are already known to work to some degree.

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PNNL is a DOE Office of Science national laboratory that solves complex problems in energy, national security and the enironment, and advances scientific frontiers in the chemical, biological, materials, environmental and computational sciences. PNNL employs 4,200 staff, has a $750 million annual budget, and has been managed by Ohio-based Battelle since the Laboratoy's inception in 1965.

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