New materials are created through deposition onto disks, which are then tested to determine their properties. Credit: Caltech
A new materials discovery approach puts solar fuels on the fast track to commercial viability. Combining computational with experimental approaches, researchers identify 12 new materials with use in solar fuels generators. Researchers at Caltech and Berkeley Lab have – in just 2 years – nearly doubled the number of materials known to have potential for use in solar fuels.
Researchers are exploring a range of target fuels, from hydrogen gas to liquid hydrocarbons, and producing any of these fuels involves splitting water. The hydrogen atoms in water are extracted, then can be reunited to create highly flammable H2 gas or combined with CO2 to create hydrocarbon fuels, creating a plentiful and renewable energy source. The problem, however, is that water molecules do not simply break down when sunlight shines on them – if they did, the oceans would not cover most of the planet. They need a little help from a solar-powered catalyst.
To create practical solar fuels, scientists have been trying to develop low-cost and efficient materials, known as photoanodes, that are capable of splitting water using visible light as an energy source. Over the past 4 decades, researchers identified only 16 of these photoanode materials. Now, using a new high-throughput method of identifying new materials, a team of researchers have found 12 promising new photoanodes.
“What is particularly significant about this study, which combines experiment and theory, is that in addition to identifying several new compounds for solar fuel applications, we were also able to learn something new about the underlying electronic structure of the materials themselves,” says Neaton, the director of the Molecular Foundry.
Previous materials discovery processes relied on cumbersome testing of individual compounds to assess their potential for use in specific applications. In the new process, Gregoire and his colleagues combined computational and experimental approaches by first mining a materials database for potentially useful compounds, screening it based on the properties of the materials, and then rapidly testing the most promising candidates using high-throughput experimentation.
In the work described in the PNAS paper, they explored 174 metal vanadates – compounds containing the elements vanadium and oxygen along with one other element from the periodic table. The research reveals how different choices for this third element can produce materials with different properties, and reveals how to “tune” those properties to make a better photoanode. “The key advance made by the team was to combine the best capabilities enabled by theory and supercomputers with novel high throughput experiments to generate scientific knowledge at an unprecedented rate,” Gregoire says. http://www.caltech.edu/news/new-materials-could-turn-water-fuel-future-54294
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