Nanotechnology Now

Our NanoNews Digest Sponsors





Heifer International

Wikipedia Affiliate Button


android tablet pc

Home > Press > Tracking signs of better catalysts

A representation of a volcano graph. SUNCAT uses volcano graphs to determine where important chemical properties coincide. A substance with those properties is a good candidate for a catalyst. (Image courtesy Frank Abild-Pederson.)
A representation of a volcano graph. SUNCAT uses volcano graphs to determine where important chemical properties coincide. A substance with those properties is a good candidate for a catalyst. (Image courtesy Frank Abild-Pederson.)

Abstract:
SLAC researchers have taken a big step toward making useful catalysts easier to find or create—processes that have previously relied on trial and error.

by Lori Ann White

Tracking signs of better catalysts

Menlo Park, CA | Posted on January 24th, 2011

As explained yesterday in the Proceedings of the National Academy of Sciences, SLAC researchers at the Center for Sustainable Energy through Catalysis, or SUNCAT, are using advances in surface chemistry research to better describe the intrinsically complex process of catalysis, a type of chemical reaction that occurs at the surfaces of materials.

In catalysis, a chemical called a catalyst helps speed chemical reactions between other molecules, without itself being changed. Catalysis is the basis for most important industrial chemical processes, used for years in everything from refining oil to producing plastic or fertilizers. It is also the basis for some of the crucial processes needed to turn sunlight into fuels and other chemicals. However, the theory to explain just why certain substances make chemical reactions happen faster or more efficiently—and, more importantly, to predict even better catalysts—has lagged behind experimental efforts. The researchers at SUNCAT want to use an approach called density functional theory to change that.

"[The paper] is really almost a program for the theory portion of catalysis research at SLAC and Stanford," said Jens Nørskov, director of SUNCAT and the paper's lead author. The paper does not shy away from the challenges such research still faces, he added, "but it illustrates where our methods can help." The methods of density functional theory involve identifying important trends for classes of catalysts and chemical reactions; those trends can then be used to predict new and better catalysts. In this approach, the electrons that are key to forming and dissolving chemical bonds are treated as interacting clouds of varying densities, and a descriptor, or more general way to describe their behavior, is developed. Thus far, density functional theory has been applied successfully for an important class of catalysts called transition metals.

"Our approach has been to try to reduce the number of parameters we need to describe each specific reaction," explained SUNCAT researcher and co-author of the paper Frank Abild-Pedersen. Such parameters include the structures of the substances involved, any impurities they contain, and what intermediate products are created during a process—to name only a few. "Some groups do lots and lots of calculations. We want to simplify."

In the case of the transition metals, such simplification narrowed down a complex process to two important descriptors. This, for instance, enabled the researchers to identify nickel-iron catalysts as a cheaper, better alternative to nickel alone—a catalyst commonly used in a process called catalytic methanation, which produces methane for synthetic fuels.

"You can always try to understand everything completely," said co-author and SUNCAT researcher Felix Studt, "but to predict something new you need a simple model." Despite the simplifications, Nørskov's team still needs to perform a certain amount of number crunching to pin down the behavior of a representative member of a class of catalysts before any descriptors can be developed.

"We had to develop an understanding based on some transition metals to be able to predict how the rest would react," Studt explained. An important consideration is to find a descriptor that is easy to calculate.

All three scientists agree that the transition metals are a simple example. In contrast, "Oxides, nitrides, sulfides—density functional theory doesn't describe them as well," Abild-Pedersen said. The team is working to refine not only their descriptors, but how they develop them, to address tougher cases.

"We're deriving an approach," Studt said. "We start with finding new catalysts for easy classes, and in the process we refine and extend our approach."

####

For more information, please click here

Copyright © SLAC National Accelerator Laboratory

If you have a comment, please Contact us.

Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.

Bookmark:
Delicious Digg Newsvine Google Yahoo Reddit Magnoliacom Furl Facebook

Related News Press

News and information

Nano Ruffles in Brain Matter: Freiburg researchers decipher the role of nanostructures around brain cells in central nervous system function October 31st, 2014

Gold nanoparticle chains confine light to the nanoscale October 31st, 2014

'Nanomotor lithography' answers call for affordable, simpler device manufacturing October 31st, 2014

Device invented at Johns Hopkins provides up-close look at cancer on the move: Microscopic view of metastasis could give insight about how to keep cancer in check October 31st, 2014

Amorphous Coordination Polymer Particles as alternative to classical nanoplatforms for nanomedicine October 30th, 2014

Chemistry

First Observation of Electronic Structure in Ag-Rh Alloy Nanoparticles Having Hydrogen Absorbing: Storage Property –Attempting to solve the mystery of why Ag-Rh alloy nanoparticles have a similar property to Pd– October 30th, 2014

A new cheap and efficient method to improve SERS, an ultra-sensitive chemical detection technique October 28th, 2014

Iranian, Malaysian Scientists Study Nanophotocatalysts for Water Purification October 23rd, 2014

Possible Futures

Imaging electric charge propagating along microbial nanowires October 20th, 2014

Superconducting circuits, simplified: New circuit design could unlock the power of experimental superconducting computer chips October 18th, 2014

Nanocoatings Market By Product Is Expected To Reach USD 8.17 Billion By 2020: Grand View Research, Inc. October 15th, 2014

Perpetuus Carbon Group Receives Independent Verification of its Production Capacity for Graphenes at 140 Tonnes per Annum: Perpetuus Becomes the First Manufacturer in the Sector to Allow Third Party Audit October 7th, 2014

Academic/Education

SUNY Polytechnic Institute Invites the Public to Attend its Popular Statewide 'NANOvember' Series of Outreach and Educational Events October 23rd, 2014

First Canada Excellence Research Chair gets $10 million from the federal government for oilsands research at the University of Calgary: Federal government announces prestigious research chair to study improving oil production efficiency October 19th, 2014

Raytheon, UMass Lowell open on-campus research institute: Industry leader’s researchers to collaborate with faculty, students to move key technologies forward through first-of-its-kind partnership October 11th, 2014

SUNY Colleges of Nanoscale Science and Engineering and National Institute for Occupational Safety and Health Announce Expanded Partnership October 2nd, 2014

Announcements

Nano Ruffles in Brain Matter: Freiburg researchers decipher the role of nanostructures around brain cells in central nervous system function October 31st, 2014

Gold nanoparticle chains confine light to the nanoscale October 31st, 2014

'Nanomotor lithography' answers call for affordable, simpler device manufacturing October 31st, 2014

Device invented at Johns Hopkins provides up-close look at cancer on the move: Microscopic view of metastasis could give insight about how to keep cancer in check October 31st, 2014

Energy

Gold nanoparticle chains confine light to the nanoscale October 31st, 2014

Iranians Present Model to Predict Photocatalytic Process in Removal of Pollutants October 30th, 2014

New solar power material converts 90 percent of captured light into heat: SunShot Project aims to make solar cost competitive October 29th, 2014

New Compact SIMS at 61st AVS | Visit us on Booth 311 October 28th, 2014

NanoNews-Digest
The latest news from around the world, FREE





  Premium Products
NanoNews-Custom
Only the news you want to read!
 Learn More
NanoTech-Transfer
University Technology Transfer & Patents
 Learn More
NanoStrategies
Full-service, expert consulting
 Learn More














ASP
Nanotechnology Now Featured Books




NNN

The Hunger Project







© Copyright 1999-2014 7th Wave, Inc. All Rights Reserved PRIVACY POLICY :: CONTACT US :: STATS :: SITE MAP :: ADVERTISE