Nanotechnology Now







Heifer International

Wikipedia Affiliate Button


DHgate

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

A first glimpse inside a macroscopic quantum state March 28th, 2015

DFG to Establish One Clinical Research Unit and Five Research Units: New Projects to Investigate Complications in Pregnancy, Particle Physics, Nanoparticles, Implants and Transport Planning / Approximately 13 Million Euros in Funding for an Initial Three-Year Period March 28th, 2015

Chemists make new silicon-based nanomaterials March 27th, 2015

UT Dallas engineers twist nanofibers to create structures tougher than bulletproof vests March 27th, 2015

State-of-the-art online system unveiled to pinpoint metrology software accuracy March 27th, 2015

Chemistry

Chemists make new silicon-based nanomaterials March 27th, 2015

Possible Futures

Nanotechnology in Medical Devices Market is expected to reach $8.5 Billion by 2019 March 25th, 2015

Nanotechnology Enabled Drug Delivery to Influence Future Diagnosis and Treatments of Diseases March 21st, 2015

Nanocomposites Market Growth, Industry Outlook To 2020 by Grand View Research, Inc. March 21st, 2015

Nanotechnology Drug Delivery Market in the US 2012-2016 : Latest Report Available by Radiant Insights, Inc March 16th, 2015

Academic/Education

LAMDAMAP 2015 hosted by the University March 26th, 2015

SUNY Poly & M+W Make Major Announcement: Major Expansion To Include M+W Owned Gehrlicher Solar America Corporation That Will Create up to 400 Jobs to Develop Solar Power Plants at SUNY Poly Sites Across New York State March 26th, 2015

SUNY POLY CNSE to Host First Ever Northeast Semi Supply Conference (NESCO) Conference Will Connect New and Emerging Innovators in the Northeastern US and Canada with Industry Leaders and Strategic Investors to Discuss Future Growth Opportunities in NYS March 25th, 2015

FEI Joins University of Ulm and CEOS on SALVE Project Research Collaboration: The Sub-Ångström Low Voltage Electron (SALVE) microscope should improve contrast and reduce damage on bio-molecules and two-dimensional nanomaterials, such as graphene March 18th, 2015

Announcements

A first glimpse inside a macroscopic quantum state March 28th, 2015

DFG to Establish One Clinical Research Unit and Five Research Units: New Projects to Investigate Complications in Pregnancy, Particle Physics, Nanoparticles, Implants and Transport Planning / Approximately 13 Million Euros in Funding for an Initial Three-Year Period March 28th, 2015

Designer's toolkit for dynamic DNA nanomachines: Arm-waving nanorobot signals new flexibility in DNA origami March 27th, 2015

Using magnetic fields to understand high-temperature superconductivity: Los Alamos explores experimental path to potential 'next theory of superconductivity' March 27th, 2015

Energy

LAMDAMAP 2015 hosted by the University March 26th, 2015

SUNY Poly & M+W Make Major Announcement: Major Expansion To Include M+W Owned Gehrlicher Solar America Corporation That Will Create up to 400 Jobs to Develop Solar Power Plants at SUNY Poly Sites Across New York State March 26th, 2015

Hong Kong Investors Bullish on Dais Analytic Invest $5.75M, Provide $60M Contract, and Create New Joint Venture Company March 26th, 2015

Industrial Nanotech, Inc. Announces Next Large Order from the Oil and Gas Industry March 26th, 2015

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 1999-2015 7th Wave, Inc. All Rights Reserved PRIVACY POLICY :: CONTACT US :: STATS :: SITE MAP :: ADVERTISE