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.
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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.
Read the Original
This page is a summary of: Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties, Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry,
DOI: 10.1039/c4cp04338c.
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Resources
Review of computational studies on electrolytes
This is a review giving an overview of what computational approaches were available before we presented our strategy.
Large scale virtual high-throughput screening of electrolyte materials - part 1
After reviewing the current state-of-the-art, we turned to do the first step towards a transferable and robust strategy for the development and optimization of liquid electrolytes; this was the FIRST STEP.
Germany's centers of battery science 2: Münster
MEET is an important center of battery science in Germany. The strategy outlined in our screening papers is validated with experimental work also at MEET.
Germany's centers of battery science 1: HIU
HIU is an important center of battery science in Germany. The strategy outlined in our screening papers is evaluated also at HIU.
cleanmobility.now
The volunteer computing project behind this publication.
Contributors
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