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Research project: Skylaris: Simulations of nanostructures

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Nanometre-scale structures of materials have unique chemical and physical properties which we are only now beginning to explore thanks to large-scale quantum mechanical calculations from first principles

Nanometre-scale structures of materials have unique chemical and physical properties that make them indispensable for important technological applications. For example, nanoparticles of precious metals are used as catalysts in the industrial synthesis of useful chemicals and in clean energy technologies such as fuel cell powered cars. Simulations of the atoms and their electrons in these materials can be used to understand the processes that take place at the atomic level and guide the development of the most suitable catalyst for each application. The aim is to reduce the amount of precious metal while improving the performance by controlling the shape, surface and chemical composition of the nanoparticle. Typically the nanoparticles used in such applications consist of hundreds to thousands of atoms, which are often beyond the reach of conventional first principles quantum mechanical simulation approaches. With the methods we develop within the ONETEP program for large-scale quantum mechanical calculations it is now becoming possible to simulate nanoparticles of sizes relevant to industrial applications. Our goal is to use such simulations to design better catalysts in collaboration with other researchers in academia and industry.


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Figure: The electronic density of a platinum nanoparticle and an oxygen atom adsorbed on its surface, as obtained from our simulations.

Related research groups

Computational Systems Chemistry

Key Publications

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