Summary: | We performed a study on bimetallic Au/Pd nanoparticles using aberration corrected electron microscopy
along with molecular dynamics simulations to investigate the features of specific atomic sites at the surface,
which can be related to the high catalytic activity properties of the particles. The calculations mimic the
growth of nanoparticles through a cooling process from a molten solid to a crystalline structure at room
temperature. We found that the final structure for the alloy particles is neither a cuboctahedral nor an icosahedral,but a complex structure that has a very rough surface and unique isolated Pd sites surrounded by Au atoms. We also found that there is predominance of three specific Pd sites at the surface, which can be directly
related to the catalytic activity of the nanoparticles
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