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Energy Frontier Research Center

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Frontiers in
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Newsletter
January 2012

Experiment and Theory: The Perfect Marriage

Scientists combine measurements and calculations to explain energy’s most puzzling problems

Gareth S. Parkinson

Experimentalists and theorists working together represent the best approaches to securing our energy future.

In establishing 46 Energy Frontier Research Centers, the U.S. Department of Energy moved to expedite the rate of scientific discovery by encouraging teamwork in a community more accustomed to relying on individual brilliance. This approach to science funding, which takes its lead from the common proverb individuals play the game, but teams beat the odds, brings together scientists with diverse backgrounds and skill sets to solve the most pertinent problems in energy research. The spirit of collaboration is exemplified by the way in which theorists and experimentalists, often seen as different breeds of scientist, are combining their very different approaches to attack the most highly complex problems.

More than the sum of their parts

Effective synergy between experimentalists and theoreticians is important in modern science because the type of information provided by each method is fundamentally different, but complementary. The experimentalists obtain precise measurements of the properties of a system, but often struggle to explain complex phenomena without making assumptions about the system. Theoreticians, on the other hand, use computer simulations to model the processes at work, but need guidance from experiment to know if they are on the right track.

Cutting out the middle man

While an integrated approach often results in a deeper understanding of the system under study, bringing experimentalists and theorists around the same table also greatly speeds up the discovery process by slashing the time between theory-experiment iterations. In the absence of direct collaboration, experimental and theoretical groups working on the same problem learn of each other’s progress through the scientific literature or at annual meetings. Working together from the outset allows areas of agreement and disagreement to be quickly identified, and a consensus can be more quickly reached.

Electron transport is key issue in battery breakdown

There are many examples of the integrated experiment-theory approach bearing fruit in the EFRCs. For instance, recent research into lithium batteries, conducted in the Nanostructures for Electrical Energy Storage Center, combines experimental methods and calculations based on quantum mechanics to show that coating lithium electrodes with an insulating aluminum oxide layer could significantly extend lithium battery lifetimes. The results demonstrate that a fundamentally different electron flow process occurs in the presence of the insulating alumina film, leading to significantly slower rates of electrolyte decomposition inside the battery.

A second example, from the Center for Molecular Electrocatalysis, combines experiment and theory to better understand a promising method for converting hydrogen molecules into electricity, as would be done in a fuel cell. Experimentalists measured the rate at which a novel nickel-containing catalyst molecule is able to move protons that arise from the splitting of hydrogen. The theoreticians in the project simulated how protons move within the molecule, and determined that the main bottleneck in the process occurs when the catalyst molecule changes its shape.

“This paper is an example of what a research team can do when they are working closely together,” says Morris Bullock, Director of the Center for Molecular Electrocatalysis.

Innovation central

In addition to revolutionizing energy technologies, the EFRCs are tasked with the creation of a new generation of tools for penetrating, understanding and manipulating matter on the atomic and molecular scales. In the Center for Atomic-Level Catalyst Design, researchers are focused on developing the experimental and theoretical tools required to understand how catalysts convert one molecule into another, such as when carbon monoxide is converted to carbon dioxide in a modern car exhaust. The key issue holding back significant progress in this area is that the current methods for understanding catalytic reactions at the atomic scale can only handle extremely simplified model systems that do not necessarily bear any resemblance to the real catalysts doing the job.

Center director James Spivey explains: “Typically only reactions on ideal catalyst surfaces can be simulated. Such surfaces do not represent real catalysts. We are attacking this problem.”

In this issue of the EFRC newsletter, several excellent examples of experiment-theory collaborations are highlighted. As will become clear on reading the articles, this integrated approach has yielded success across the entire breadth of topics covered by the EFRCs, and represents one of the best approaches currently available to achieve the rapid advancements required to secure our energy future.

More Information

Leung K, Y Qi, KR Zavadil, YS Jung, AC Dillon, AS Cavanagh, SH Lee and SM George. 2011. “Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies.” Journal of the American Chemical Society 133(37):14741-14754. DOI:10.1021/ja205119g.

O'Hagan M, WJ Shaw, S Raugei, S Chen, JY Yang, UJ Kilgore, DL DuBois and R Bullock. 2011. “Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen.” Journal of the American Chemical Society 133(36):14301-14312. DOI: 10.1021/ja201838x

 

About the author(s):

  • A member of the Center for Atomic-Level Catalyst Design, Gareth S. Parkinson is researching the role of iron-oxide surfaces with a view to their use in heterogeneous catalysis, both as the catalyst support and as the active species.

More Information

Leung K, Y Qi, KR Zavadil, YS Jung, AC Dillon, AS Cavanagh, SH Lee and SM George. 2011. “Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies.” Journal of the American Chemical Society 133(37):14741-14754. DOI:10.1021/ja205119g.

O'Hagan M, WJ Shaw, S Raugei, S Chen, JY Yang, UJ Kilgore, DL DuBois and R Bullock. 2011. “Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen.” Journal of the American Chemical Society 133(36):14301-14312. DOI: 10.1021/ja201838x

 

Disclaimer: The opinions in this newsletter are those of the individual authors and do not represent the views or position of the Department of Energy.