Scientists at the Lawrence Berkeley National Laboratory and California Institute of Technology have nearly doubled the number of materials known to have potential use in solar fuels.
Solar fuels, a dream of clean energy research, are created using only sunlight, water, and carbon dioxide. Researchers are exploring a range of possible target fuels, but one possibility is to produce hydrogen by splitting water.
Each water molecule is comprised of an oxygen atom and two hydrogen atoms.
The hydrogen atoms are extracted, and then can be reunited to create highly flammable hydrogen 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 that perform the necessary chemistry using only visible light as an energy source.
Over the past four decades, researchers identified only 16 of these “photoanode” materials. Now, using a new high-throughput method of identifying new materials, a team of researchers led by Caltech’s John Gregoire and Berkeley Lab’s Jeffrey Neaton, Kristin Persson, and Qimin Yan 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,” said Neaton, the director of the Molecular Foundry.
Gregoire, JCAP coordinator for Photoelectrocatalysis and leader of the High Throughput Experimentation group, said: “It’s exciting to find 12 new potential photoanodes for making solar fuels, but even more so to have a new materials discovery pipeline going forward”.
Previous materials discovery processes relied on cumbersome testing of individual compounds to assess their potential for use in specific applications. Instead, the scientists combined computational and experimental approaches by first mining a materials database for potentially useful compounds, and then rapidly test 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.
Computational resources at NERSC performed hundreds of comprehensive high-throughput theoretical calculations, and software and expertise at the Molecular Foundry enabled the scientists to analyse and understand the most promising photoanode materials candidates.
Through analysis of nearly 200 compounds in the Materials Project database, the scientists found that compounds composed of vanadium, oxygen, and a third element possess a highly tunable electronic structure with band gaps in the visible light range that is uniquely favourable for water oxidation. “Importantly, we were able to explain the origin of their tunability, and identify several promising vanadate photoanode compounds,” said Neaton.
Added Gregoire, “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.” Pull quote: To create practical solar fuels, scientists have been trying to develop low-cost and efficient materials that perform the necessary chemistry using only visible light as an energy source.