Nav: Home

New materials could turn water into the fuel of the future

March 06, 2017

Scientists at the Department of Energy's Lawrence Berkeley National Laboratory (Berkeley Lab) and the California Institute of Technology (Caltech) have--in just two years--nearly doubled the number of materials known to have potential for use in solar fuels.

They did so by developing a process that promises to speed the discovery of commercially viable generation of solar fuels that could replace coal, oil, and other fossil 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.

A paper about the method and the new photoanodes appears the week of March 6 in the online edition of the Proceedings of the National Academy of Sciences.

The new method was developed through a partnership between the Joint Center for Artificial Photosynthesis (JCAP) and Berkeley Lab's Materials Project, using resources at the Molecular Foundry and the National Energy Research Scientific Computing Center (NERSC). JCAP is a DOE Energy Innovation Hub focused on developing a cost-effective method of turning sunlight, water, and carbon dioxide into fuel. It is led by Caltech with Berkeley Lab as a major partner. The Materials Project is a DOE program based at Berkeley Lab that aims to remove the guesswork from materials design in a variety of applications. The Molecular Foundry and NERSC are both DOE Office of Science User Facilities located at Berkeley Lab.

"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.

Gregoire, JCAP coordinator for Photoelectrocatalysis and leader of the High Throughput Experimentation group, adds "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 analyze 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 favorable for water oxidation.

"Importantly, we were able to explain the origin of their tunability, and identify several promising vanadate photoanode compounds," says 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."
The study is titled "Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment." This research was funded by the Department of Energy's Office of Science.

Lawrence Berkeley National Laboratory addresses the world's most urgent scientific challenges by advancing sustainable energy, protecting human health, creating new materials, and revealing the origin and fate of the universe. Founded in 1931, Berkeley Lab's scientific expertise has been recognized with 13 Nobel Prizes. The University of California manages Berkeley Lab for the U.S. Department of Energy's Office of Science. For more, visit

DOE's Office of Science is the single largest supporter of basic research in the physical sciences in the United States, and is working to address some of the most pressing challenges of our time. For more information, please visit

DOE/Lawrence Berkeley National Laboratory

Related Water Articles:

Water, water, nowhere
Researchers at the University of Pittsburgh's Swanson School of Engineering have found that the unusual properties of graphane -- a two-dimensional polymer of carbon and hydrogen -- could form a type of anhydrous 'bucket brigade' that transports protons without the need for water, potentially leading to the development of more efficient hydrogen fuel cells for vehicles and other energy systems.
Advantage: Water
When water comes in for a landing on the common catalyst titanium oxide, it splits into hydroxyls just under half the time.
What's really in the water
Through a five-year, $500,000 CAREEER Award from the National Science Foundation, a civil and environmental engineering research group at the University of Pittsburgh's Swanson School of Engineering will be developing new DNA sequencing methods to directly measure viral loads in water and better indicate potential threats to human health.
Jumping water striders know how to avoid breaking of the water surface
When escaping from attacking predators, different water strider species adjust their jump performance to their mass and morphology in order to jump off the water as fast and soon as possible without breaking of the water surface.
Water, water -- the two types of liquid water
There are two types of liquid water, according to research carried out by an international scientific collaboration.
Just add water? New MRI technique shows what drinking water does to your appetite, stomach and brain
Stomach MRI images combined with functional fMRI of the brain activity have provided scientists new insight into how the brain listens to the stomach during eating.
UM researchers found shallow-water corals are not related to their deep-water counterparts
A new study led by scientists at the University of Miami Rosenstiel School of Marine and Atmospheric Science found that shallow-reef corals are more closely related to their shallow-water counterparts over a thousand miles away than they are to deep-water corals on the same reef.
Saline water better than soap and water for cleaning wounds, researchers find
Researchers found that very low water pressure was an acceptable, low-cost alternative for washing out open fractures, and that the reoperation rate was higher in the group that used soap.
UTA research predicting lake levels, moving water to yield better data for water providers
A University of Texas at Arlington environmental engineer is creating an integrated decision support tool for optimal operation of water supply systems that will allow water providers to make better decisions about when to turn on pumps to transfer water from one reservoir system to another and when to release water downstream from the reservoirs.
Surfing water molecules could hold the key to fast and controllable water transport
Scientists at UCL have identified a new and potentially faster way of moving molecules across the surfaces of certain materials.

Related Water Reading:

Best Science Podcasts 2019

We have hand picked the best science podcasts for 2019. Sit back and enjoy new science podcasts updated daily from your favorite science news services and scientists.
Now Playing: TED Radio Hour

Do animals grieve? Do they have language or consciousness? For a long time, scientists resisted the urge to look for human qualities in animals. This hour, TED speakers explore how that is changing. Guests include biological anthropologist Barbara King, dolphin researcher Denise Herzing, primatologist Frans de Waal, and ecologist Carl Safina.
Now Playing: Science for the People

#532 A Class Conversation
This week we take a look at the sociology of class. What factors create and impact class? How do we try and study it? How does class play out differently in different countries like the US and the UK? How does it impact the political system? We talk with Daniel Laurison, Assistant Professor of Sociology at Swarthmore College and coauthor of the book "The Class Ceiling: Why it Pays to be Privileged", about class and its impacts on people and our systems.