CHED 347 |
| In this work, I investigate the catalytic properties of a large number of catalysts using a genetic evolutionary algorithm applied to bimetallic core/shell nanoparticles. A chromosome that takes into account the identities of the core and shell represents each system, and each system's fitness is its ability to catalyze the oxygen reduction reaction(ORR). I evaluate the fitness of each system by using density functional theory to calculate its electronic structure and to determine activation and reaction energies for the ORR. The best catalysts in the population are selected and bred by crossing their chromosomes, and the worst catalysts in the population are replaced with the offspring of the best catalysts. With time, subsequent generations evolve toward the best fitness, and I show how the energy of the electrons in the shell can be optimized for the ORR by varying the core and shell metal types in the bimetallic nanoparticles. |
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Undergraduate Research Poster Session
2:30 PM-4:30 PM, Monday, August 20, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Chemical Education |