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Simulating the Future of Fuel

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model surfaces

Recent simulations show that certain three element mixtures can be promising catalyst candidates for hydrogen fuel cells. The green, gray, and gold balls represent surface Pd, subsurface Pd, and Au atoms, respectively.

Credit: Texas Advanced Computing Center

University of Texas (UT) at Austin researchers are using first-principles-based, atomic-level computer simulations to improve the efficiency of fuel cells. They performed the first simulations on the Texas Advanced Computing Center’s Ranger and Lonestar supercomputers to design platinum-free alloy electrocatalysts that can outperform platinum-based catalysts while being less expensive and more readily available. The researchers focus on developing computational schemes that can predict the structure and catalytic activity of metal alloy nanoparticles. "We first identify possible atomic configurations for chosen alloy nanoparticles and then see how chemical reactions occur on their surfaces using computer simulations," says UT Austin professor Geyong Hwang. 

Although the researchers have been focusing on two element mixtures, recent simulations have shown that three element mixtures can be promising catalyst candidates for hydrogen fuel cells. The researchers share the mixtures with experimental collaborators who can synthesize the materials in a lab and confirm whether the computationally-designed catalysts actually work in the real world. 

"If the computational and experimental programs are integrated in the right way, they can have a significant effect in solving some of the persistent problems, advance the field rapidly and enhance the commercialization feasibility," says Texas Materials Institute director Amurugam Manthiram.

From Texas Advanced Computing Center 
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