A database of hypothetical materials and their properties speeds up development of new technologies

Battery research database of hypothetical materials released

American researchers have released a massive database of hypothetical materials and their properties to help innovators develop better batteries, fuel cells and photovoltaic materials.

Researchers working on the database, dubbed the Materials Project, have been using powerful supercomputers to model and calculate properties of materials based on their quantum characteristics.

The two latest data sets contain almost 1,500 compounds and 21,000 organic molecules. This information could be a tremendous help to scientists all over the world, as they wouldn’t need to synthetize every material they would like to experiment with and only focus on those with the most promising properties.

"Experimentalists are usually able to focus on one of these materials at a time,” said Kristin Persson from the Lawrence Berkeley National Laboratory who co-founded the Materials Project. “Using calculations, we've added data on 1,500 different compositions."

The materials in the database could be used for making innovative battery electrodes and electrolytes.

"This massive amount of precise data released through the Materials Project will have a profound and lasting impact on the battery research community," said George Crabtree, Director of the Joint Center for Energy Storage Resarch, which participates in the project.

The project was originally launched in 2011 by the US Department of Energy. Since then, it has attracted more than 20,000 users.

The latest data release comes with two web-based apps that make it easier to explore the contents and find the most suitable materials for any given application based on voltage, capacity or density.

The Redox Flow Battery app gives scientific parameters as well as techno-economic ones, so battery designers can quickly rule out a molecule that might work well but be prohibitively expensive. The Molecules Explorer app will be useful to researchers far beyond the battery community.

"The Materials Project has enabled some of the most exciting research in my group," said Dane Morgan, a professor of engineering at the University of Wisconsin-Madison who develops catalysts for fuel cells and environmentally safe solar materials.

"By providing easy access to a huge database, as well as tools to process that data for thermodynamic predictions, the Materials Project has enabled my group to rapidly take on materials design projects that would have been prohibitive just a few years ago."

More materials are being calculated and added to the database every day. In two years, Persson expects another trove of data to be released to the public.

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