"We spent a lot of time studying methanol synthesis and the industrial process," Studt said. "It took us about three years to figure out how the process works and to identify the active sites on the copper-zinc-aluminum catalyst that synthesize methanol."
Once he and his colleagues understood methanol synthesis at the molecular level, they began the hunt for a new catalyst capable of synthesizing methanol at low pressures using only hydrogen and carbon dioxide. Instead of testing a variety of compounds in the lab, Studt searched for promising catalysts in a massive computerized database that he and co-author Frank Abild-Pedersen developed at SLAC.
"The technique is known as computational materials design," explained Nrskov, the director of the SUNCAT Center for Interface Science and Catalysis at Stanford and SLAC. "You get ideas for new functional materials based entirely on computer calculations. There is no trial-and-error in the lab first. You use your insight and enormous computer power to identify new and interesting materials, which can then be tested experimentally."
Studt compared the copper-zinc-aluminum catalyst with thousands of other materials in the database. The most promising candidate turned out to be a little-known compound called nickel-gallium.
"Once we got the name of the compound out of the computer, someone still had to test it," Nrskov said. "We don't do lab experiments here, so we have to have a good experimental partner."
Nrskov turned to a research group at the Technical University of Denmark led by co-author Ib Chorkendorff. First, the Danish team carried out the task of synthesizing nickel and gallium into a solid catalyst. Then the scientists conducted a series of experiments to see if the new catalyst could actually produce methanol at ordinary room pressure.
The lab tests confirmed that the co
|Contact: Mark Shwartz|