Building better catalysts

ScienceDaily (Sep. 30, 2011) — University of Utah chemists developed a method to design and test new catalysts, which are substances that speed chemical reactions and are crucial for producing energy, chemicals and industrial products. By using the new method, the chemists also made a discovery that will make it easier to design future catalysts.

The discovery: the sizes and electronic properties of catalysts interact to affect how well a catalyst performs, and are not independent factors as was thought previously. Chemistry Professor Matt Sigman and doctoral student Kaid Harper, report their findings in the Sept. 30, 2011, issue of the journal Science.

"It opens our eyes to how to design new catalysts that we wouldn't necessarily think about designing, for a broad range of reactions," Sigman says. "We're pretty excited."

Sigman believes the new technique for designing and testing catalysts "is going to be picked up pretty fast," first by academic and then by industrial chemists, who "will see it's a simple way to rapidly design better catalysts."

'Catalysts Make the World Go 'Round'

Catalysts speed chemical reactions without being consumed by those reactions. Their importance to society and the economy is tough to overstate. Products made with catalysts include medicines, fuels, foods and fertilizers.

Ninety percent of U.S. chemical manufacturing processes involve catalysts, which also are used to make more than one-fifth of all industrial products. Those processes consume much energy, so making catalytic reactions more efficient would both save energy and reduce emissions of climate-warming carbon dioxide gas.

"Catalysts make the world go 'round," says Sigman. "Catalysts are how we make molecules more efficiently and, more important, make molecules that can't be made using any other method."

The Utah researchers developed a new method for rapidly identifying and designing what are known as "asymmetric catalysts," which are catalyst molecules that are considered either left-handed or right-handed because they are physically asymmetrical. In chemistry, this property of handedness is known as chirality.

Chemists want new asymmetric catalysts because they impart handedness or chirality to the molecules they are used to make. For example, when a left-handed or right-handed catalyst is used to speed a chemical reaction, the chemical that results from that reaction can be either left-handed or right-handed.

"Handedness is an essential component of a drug's effectiveness," Sigman says.

Drugs generally work by latching onto proteins involved in a disease-causing process. The drug is like a key that fits into a protein lock, and chirality "is the direction the key goes" to fit properly and open the lock, says Sigman.

"However, developing asymmetric catalysts [to produce asymmetric drug molecules] can be a time-consuming and sometimes unsuccessful undertaking" because it usually is done by trial and error, he adds.

Sigman says the new study "is a step toward developing faster methods to identify optimal catalysts and insight into how to design them."

A Mathematical Approach to Catalyst Design

Harper and Sigman combined principles of data analysis with principles of catalyst design to create a "library" of nine related catalysts that they hypothesized would effectively catalyze a given reaction -- one that could be useful for making new pharmaceuticals. Essentially, they used math to find the optimal size and electronic properties of the candidate catalysts.

Then the chemists tested the nine catalysts -- known as "quinoline proline ligands" -- to determine how well their degree of handedness would be passed on to the chemical reaction products the catalysts were used to produce.

Sigman and Harper depicted results of the reactions using the different catalysts as a three-dimensional mathematical surface that bulges upward. The highest part of the bulge represents those among the nine catalysts that had the greatest degree of handedness.

This technique was used -- and can be used in the future -- to identify the optimal catalysts among a number of candidates. But it also revealed the unexpected link between the size and electronic properties of catalysts in determining their effectiveness in speeding reactions.

"This study shows quantitatively that the two factors are related," and knowing that will make it easier to design many future catalysts, Sigman says.

The new study was funded by the National Science Foundation.

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The above story is reprinted (with editorial adaptations by ScienceDaily staff) from materials provided by University of Utah.

Journal Reference:

Matt Sigman and Kaid Harper. A Well-Behaved Catalyst. Science, 30 September 2011: 1797 DOI: 10.1126/science.333.6051.1797-f

Note: If no author is given, the source is cited instead.

Disclaimer: Views expressed in this article do not necessarily reflect those of ScienceDaily or its staff.

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Building better catalysts

ScienceDaily (Sep. 30, 2011) — University of Utah chemists developed a method to design and test new catalysts, which are substances that speed chemical reactions and are crucial for producing energy, chemicals and industrial products. By using the new method, the chemists also made a discovery that will make it easier to design future catalysts.

The discovery: the sizes and electronic properties of catalysts interact to affect how well a catalyst performs, and are not independent factors as was thought previously. Chemistry Professor Matt Sigman and doctoral student Kaid Harper, report their findings in the Sept. 30, 2011, issue of the journal Science.

"It opens our eyes to how to design new catalysts that we wouldn't necessarily think about designing, for a broad range of reactions," Sigman says. "We're pretty excited."

Sigman believes the new technique for designing and testing catalysts "is going to be picked up pretty fast," first by academic and then by industrial chemists, who "will see it's a simple way to rapidly design better catalysts."

'Catalysts Make the World Go 'Round'

Catalysts speed chemical reactions without being consumed by those reactions. Their importance to society and the economy is tough to overstate. Products made with catalysts include medicines, fuels, foods and fertilizers.

Ninety percent of U.S. chemical manufacturing processes involve catalysts, which also are used to make more than one-fifth of all industrial products. Those processes consume much energy, so making catalytic reactions more efficient would both save energy and reduce emissions of climate-warming carbon dioxide gas.

"Catalysts make the world go 'round," says Sigman. "Catalysts are how we make molecules more efficiently and, more important, make molecules that can't be made using any other method."

The Utah researchers developed a new method for rapidly identifying and designing what are known as "asymmetric catalysts," which are catalyst molecules that are considered either left-handed or right-handed because they are physically asymmetrical. In chemistry, this property of handedness is known as chirality.

Chemists want new asymmetric catalysts because they impart handedness or chirality to the molecules they are used to make. For example, when a left-handed or right-handed catalyst is used to speed a chemical reaction, the chemical that results from that reaction can be either left-handed or right-handed.

"Handedness is an essential component of a drug's effectiveness," Sigman says.

Drugs generally work by latching onto proteins involved in a disease-causing process. The drug is like a key that fits into a protein lock, and chirality "is the direction the key goes" to fit properly and open the lock, says Sigman.

"However, developing asymmetric catalysts [to produce asymmetric drug molecules] can be a time-consuming and sometimes unsuccessful undertaking" because it usually is done by trial and error, he adds.

Sigman says the new study "is a step toward developing faster methods to identify optimal catalysts and insight into how to design them."

A Mathematical Approach to Catalyst Design

Harper and Sigman combined principles of data analysis with principles of catalyst design to create a "library" of nine related catalysts that they hypothesized would effectively catalyze a given reaction -- one that could be useful for making new pharmaceuticals. Essentially, they used math to find the optimal size and electronic properties of the candidate catalysts.

Then the chemists tested the nine catalysts -- known as "quinoline proline ligands" -- to determine how well their degree of handedness would be passed on to the chemical reaction products the catalysts were used to produce.

Sigman and Harper depicted results of the reactions using the different catalysts as a three-dimensional mathematical surface that bulges upward. The highest part of the bulge represents those among the nine catalysts that had the greatest degree of handedness.

This technique was used -- and can be used in the future -- to identify the optimal catalysts among a number of candidates. But it also revealed the unexpected link between the size and electronic properties of catalysts in determining their effectiveness in speeding reactions.

"This study shows quantitatively that the two factors are related," and knowing that will make it easier to design many future catalysts, Sigman says.

The new study was funded by the National Science Foundation.

Recommend this story on Facebook, Twitter,
and Google +1:

Other bookmarking and sharing tools:

Story Source:

The above story is reprinted (with editorial adaptations by ScienceDaily staff) from materials provided by University of Utah.

Journal Reference:

Matt Sigman and Kaid Harper. A Well-Behaved Catalyst. Science, 30 September 2011: 1797 DOI: 10.1126/science.333.6051.1797-f

Note: If no author is given, the source is cited instead.

Disclaimer: Views expressed in this article do not necessarily reflect those of ScienceDaily or its staff.

View the original article here

Cheaper hydrogen fuel cells: Utility of non-precious-metal catalysts documented

ScienceDaily (Apr. 25, 2011) — Los Alamos National Laboratory scientists have developed a way to avoid the use of expensive platinum in hydrogen fuel cells, the environmentally friendly devices that might replace current power sources in everything from personal data devices to automobiles.

In a paper published April 21 in Science, Los Alamos researchers Gang Wu, Christina Johnston, and Piotr Zelenay, joined by researcher Karren More of Oak Ridge National Laboratory, describe the use of a platinum-free catalyst in the cathode of a hydrogen fuel cell. Eliminating platinum -- a precious metal more expensive than gold -- would solve a significant economic challenge that has thwarted widespread use of large-scale hydrogen fuel cell systems.

Polymer-electrolyte hydrogen fuel cells convert hydrogen and oxygen into electricity. The cells can be enlarged and combined in series for high-power applications, including automobiles. Under optimal conditions, the hydrogen fuel cell produces water as a "waste" product and does not emit greenhouse gasses. However, because the use of platinum in catalysts is necessary to facilitate the reactions that produce electricity within a fuel cell, widespread use of fuel cells in common applications has been cost prohibitive. An increase in the demand for platinum-based catalysts could drive up the cost of platinum even higher than its current value of nearly $1,800 an ounce.

The Los Alamos researchers developed non-precious-metal catalysts for the part of the fuel cell that reacts with oxygen. The catalysts -- which use carbon (partially derived from polyaniline in a high-temperature process), and inexpensive iron and cobalt instead of platinum -- yielded high power output, good efficiency, and promising longevity. The researchers found that fuel cells containing the carbon-iron-cobalt catalyst synthesized by Wu not only generated currents comparable to the output of precious-metal-catalyst fuel cells, but held up favorably when cycled on and off -- a condition that can damage inferior catalysts relatively quickly.

Moreover, the carbon-iron-cobalt catalyst fuel cells effectively completed the conversion of hydrogen and oxygen into water, rather than producing large amounts of undesirable hydrogen peroxide. Inefficient conversion of the fuels, which generates hydrogen peroxide, can reduce power output by up to 50 percent, and also has the potential to destroy fuel cell membranes. Fortunately, the carbon- iron-cobalt catalysts synthesized at Los Alamos create extremely small amounts of hydrogen peroxide, even when compared with state-of-the-art platinum-based oxygen-reduction catalysts.

Because of the successful performance of the new catalyst, the Los Alamos researchers have filed a patent for it.

"The encouraging point is that we have found a catalyst with a good durability and life cycle relative to platinum-based catalysts," said Zelenay, corresponding author for the paper. "For all intents and purposes, this is a zero-cost catalyst in comparison to platinum, so it directly addresses one of the main barriers to hydrogen fuel cells."

The next step in the team's research will be to better understand the mechanism underlying the carbon-iron-cobalt catalyst. Micrographic images of portions of the catalyst by researcher More have provided some insight into how it functions, but further work must be done to confirm theories by the research team. Such an understanding could lead to improvements in non-precious-metal catalysts, further increasing their efficiency and lifespan.

Project funding for the Los Alamos research came from the U.S. Department of Energy's Energy Efficiency and Renewable Energy (EERE) Office as well as from Los Alamos National Laboratory's Laboratory-Directed Research and Development program. Microscopy research was done at Oak Ridge National Laboratory's SHaRE user facility with support from the DOE's Office of Basic Energy Sciences.

Story Source:

The above story is reprinted (with editorial adaptations by ScienceDaily staff) from materials provided by DOE/Los Alamos National Laboratory.

Journal Reference:

G. Wu, K. L. More, C. M. Johnston, P. Zelenay. High-Performance Electrocatalysts for Oxygen Reduction Derived from Polyaniline, Iron, and Cobalt. Science, 2011; 332 (6028): 443 DOI: 10.1126/science.1200832

Note: If no author is given, the source is cited instead.

Disclaimer: Views expressed in this article do not necessarily reflect those of ScienceDaily or its staff.

View the original article here