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Research: Supercomputers Help Discover New Materials For Clean Energy Production

A DCSC case story, provided by Professor Jens K. Nørskov, Technical University of Denmark

Today most materials are developed using trial and error experimentation. This is tedious and costly. It has long been the dream to be able to develop models of materials properties, which are good enough to en-able computer aided design of materials, atom-by-atom, before trying them out in the laboratory. Access to vast computer power is now making it possible to take on this enormous scientific challenge.


In order to enable computational materials design one needs to better describe electrons in materials, one needs to develop models to relate the atomistic properties to the macroscopic functionality, and one needs access to enormous computer power.

The first steps in this direction have been taken. Danish researchers have recently used DCSC supercomputers to investigate new materials which are suitable for extracting hydrogen from water . This is of significant interest in the renewable energy sector, as water electrolysis coupled to wind or solar energy can yield hydrogen as a clean transportation fuel.

By doing electronic structure calculations for 736 surface alloys, the best candidates for hydrogen evolution were identified. Approximately 180 alloys demonstrated properties consistent with favourable hydrogen evolution kinetics. Stability criteria were also imposed to eliminate candidates which would not be stable under the appropriate electrochemical conditions, leaving some 20 interesting candidates, worthy of more detailed investigation. Careful synthesis and characterization of the most promising candidate (a BiPt surface alloy) showed, as predicted, that it was better than that which traditionally is used to extract hydrogen (i.e. Platinum).

Computational materials design represents a possible paradigm change in materials development . As the methods mature in the academic environment, companies will take them in as working tools, and the route to new functional and structural materials for all sectors of our economy. Making this feasible in general will require more research into the theoretical methods to secure sufficient accuracy and speed. In addition it will require access to the most advanced supercomputer facilities.

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