Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties

Tamara Husch, Nusret Duygu Yilmazer, Andrea Balducci, Martin Korth
  • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry
  • DOI: 10.1039/c4cp04338c

Screening electrolyte materials - part 2

What is it about?

Better electrochemical devices (batteries, fuel cells, supercaps, ...) are of high importance for our future. After many years in which the focus lay on electrode materials, electrolytes are now more and more often found to be roadblocks for improving devices. Better electrolytes require better materials. We present an integrated strategy that allows to tackle the multi-dimensional problem of optimizing electrolytes with computational high-throughput screening methods.

Why is it important?

Though the topic is of high importance not only from a scientific point of view, screening approaches up to now have not taken all dimensions of the problem into account. They focused on the electrochemical stability of materials alone, thereby leading to many false prediction if applied outside narrow constraints. Our approach is transferable and robust and should have great impact on how electrolytes are designed in the future.

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The following have contributed to this page: Professor Martin Korth and Tamara Husch