
AsianScientist (Aug. 1, 2014) – Scientists have used classical molecular dynamics simulations to determine how palladium nanoparticles behave when they collide. The research, published in the journal Scientific Reports, could lead to cheaper and more efficient pallidum-based technologies.
Palladium is a useful material for applications such as catalysis and semiconductor films due to its exceptional thermal, chemical and electrical properties. Compared to bulk palladium, nanoparticle palladium has the advantage of increased surface area and requires less of the expensive raw material.
However, materials have different properties at the nanoscale, making their behavior unpredictable. For example, nanoparticle palladium has a lower melting point than bulk palladium, because collisions result in the fusion of the nanoparticles rather than a release of heat.
In the present study, Dr. Panagiotis Grammatikopoulos, from the Okinawa Institute of Science and Technology (OIST) Nanoparticles by Design Unit, ran simulations based on molecular dynamics to predict how nanoparticles behave at different temperatures. By calculating the location of each individual atom every trillionth of a second, he was able to show that palladium nanoparticles would coalesce when they collide, subsequently triggering a crystallization wave.
In order to validate his simulation, Grammatikopoulos went on to synthesize palladium nanoparticle films and investigated their structure. High-resolution transmission electron microscopy (HRTEM) showed that the palladium nanoparticles formed crystalline structures in agreement with the simulations.
This study improves our understanding of the fundamental rules governing nanoparticle interactions. This knowledge could be used to develop methods to control the size and structure of palladium nanoparticles, improving its catalytic efficiency and ability to absorb hydrogen. It could also be applied to other materials to mimic palladium’s superior catalytic properties.
The article can be found at: Grammatikopoulos et al. (2014) Coalescence-induced crystallisation wave in Pd nanoparticles.
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Copyright: Asian Scientist Magazine; Photo: OIST.
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