Economical renewable energy from water splitting gets big help from artificial intelligence

L to R, Professor Max Garcia-Melchor and PhD Candidate, Michael Craig, Trinity College Dublin.

Scientists from Trinity have taken a giant stride towards solving a riddle that would provide the world with entirely renewable, clean energy from which water would be the only waste product.

Reducing humanity’s carbon dioxide (CO2) emissions is arguably the greatest challenge facing 21stcentury civilisation – especially given the ever-increasing global population and the heightened energy demands that come with it.

One beacon of hope is the idea that we could use renewable electricity to split water (H2O) to produce energy-rich hydrogen (H2), which could then be stored and used in fuel cells. This is an especially interesting prospect in a situation where wind and solar energy sources produce electricity to split water, as this would allow us to store energy for use when those renewable sources are not available.

The essential problem, however, is that water is very stable and requires a great deal of energy to break up. A particularly major hurdle to clear is the energy or “overpotential” associated with the production of oxygen, which is the bottleneck reaction in splitting water to produce H2.

Although certain elements are effective at splitting water, such as Ruthenium or Iridium (two of the so-called noble metals of the periodic table), these are prohibitively expensive for commercialisation. Other, cheaper options tend to suffer in terms of their efficiency and/or their robustness. In fact, at present, nobody has discovered catalysts that are cost-effective, highly active and robust for significant periods of time.

So, how do you solve such a riddle? Stop before you imagine lab coats, glasses, beakers and funny smells; this work was done entirely through a computer.

By bringing together chemists and theoretical physicists, the Trinity team behind the latest breakthrough combined chemistry smarts with very powerful computers to find one of the “holy grails” of catalysis.

The team, led by Professor Max García-Melchor, made a crucial discovery when investigating molecules which produce oxygen: Science had been underestimating the activity of some of the more reactive catalysts and, as a result, the dreaded “overpotential” hurdle now seems easier to clear. Furthermore, in refining a long-accepted theoretical model used to predict the efficiency of water splitting catalysts, they have made it immeasurably easier for people (or super-computers) to search for the elusive “green bullet” catalyst.

Lead author, Michael Craig, Trinity, is excited to put this insight to use.

He said:

We know what we need to optimise now, so it is just a case of finding the right combinations.

The team aims to now use artificial intelligence to put a large number of earth-abundant metals and ligands (which glue them together to generate the catalysts) in a melting pot before assessing which of the near-infinite combinations yield the greatest promise.

In combination, what once looked like an empty canvas now looks more like a paint-by-numbers as the team has established fundamental principles for the design of ideal catalysts.

Professor Max García-Melchor added:

Given the increasingly pressing need to find green energy solutions it is no surprise that scientists have, for some time, been hunting for a magical catalyst that would allow us to split water electrochemically in a cost-effective, reliable way.

However, it is no exaggeration to say that before now such a hunt was akin to looking for a needle in a haystack.We are not over the finishing line yet, but we have significantly reduced the size of the haystack and we are convinced that artificial intelligence will help us hoover up plenty of the remaining hay.

This research is hugely exciting for a number of reasons and it would be incredible to play a role in making the world a more sustainable place. Additionally, this shows what can happen when researchers from different disciplines come together to apply their expertise to try to solve a problem that affects each and every one of us.

Professor Max García-Melchor is an Ussher Assistant Professor in Chemistry at Trinity and senior author on the landmark research that has just been published in a leading international journal, Nature Communications.

Learn more: Scientists take giant stride towards entirely renewable energy


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Abundant cheap hydrogen from new catalyst material

via QUT

QUT chemistry researchers have discovered cheaper and more efficient materials for producing hydrogen for the storage of renewable energy that could replace current water-splitting catalysts.



Professor Anthony O’Mullane said the potential for the chemical storage of renewable energy in the form of hydrogen was being investigated around the world.

“The Australian Government is interested in developing a hydrogen export industry to export our abundant renewable energy,” said Professor O’Mullane from QUT’s Science and Engineering Faculty.

“In principle, hydrogen offers a way to store clean energy at a scale that is required to make the rollout of large-scale solar and wind farms as well as the export of green energy viable.

“However, current methods that use carbon sources to produce hydrogen emit carbon dioxide, a greenhouse gas that mitigates the benefits of using renewable energy from the sun and wind.

“Electrochemical water splitting driven by electricity sourced from renewable energy technology has been identified as one of the most sustainable methods of producing high-purity hydrogen.”

Professor O’Mullane said the new composite material he and PhD student Ummul Sultana had developed enabled electrochemical water splitting into hydrogen and oxygen using cheap and readily available elements as catalysts.

“Traditionally, catalysts for splitting water involve expensive precious metals such as iridium oxide, ruthenium oxide and platinum,” he said.

“An additional problem has been stability, especially for the oxygen evolution part of the process.

“What we have found is that we can use two earth-abundant cheaper alternatives – cobalt and nickel oxide with only a fraction of gold nanoparticles – to create a stable bi-functional catalyst to split water and produce hydrogen without emissions.

“From an industry point of view, it makes a lot of sense to use one catalyst material instead of two different catalysts to produce hydrogen from water.”

Professor O’Mullane said the stored hydrogen could then be used in fuel cells.

“Fuel cells are a mature technology, already being rolled out in many makes of vehicle. They use hydrogen and oxygen as fuels to generate electricity – essentially the opposite of water splitting.

“With a lot of cheaply ‘made’ hydrogen we can feed fuel cell-generated electricity back into the grid when required during peak demand or power our transportation system and the only thing emitted is water.”

Learn more: New catalyst material produces abundant cheap hydrogen



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New material can not only clean water but split it into hydrogen as well

Simultaneous photocatalytic hydrogen generation and dye degradation using a visible light active metal–organic framework. Creidt: Alina-Stavroula Kampouri/EPFL

Researchers at EPFL’s Institute of Chemical Sciences and Engineering have developed a photocatalytic system based on a material in the class of metal-organic frameworks. The system can be used to degrade pollutants present in water while simultaneously producing hydrogen that can be captured and used further.

Some of the most useful and versatile materials today are the metal-organic frameworks (MOFs). MOFs are a class of materials demonstrating structural versatility, high porosity, fascinating optical and electronic properties, all of which makes them promising candidates for a variety of applications, including gas capture and separation, sensors, and photocatalysis.

Because MOFs are so versatile in both their structural design and usefulness, material scientists are currently testing them in a number of chemical applications. One of these is photocatalysis, a process where a light-sensitive material is excited with light. The absorbed excess energy dislocates electrons from their atomic orbits, leaving behind “electron holes”. The generation of such electron-hole pairs is a crucial process in any light-dependent energy process, and, in this case, it allows the MOF to affect a variety of chemical reactions.

A team of scientists at EPFL Sion led by Kyriakos Stylianou at the Laboratory of Molecular Simulation, have now developed a MOF-based system that can perform not one, but two types of photocatalysis simultaneously: production of hydrogen, and cleaning pollutants out of water. The material contains the abundantly available and cheap nickel phosphide (Ni2P), and was found to carry out efficient photocatalysis under visible light, which accounts to 44% of the solar spectrum.

The first type of photocatalysis, hydrogen production, involves a reaction called “water-splitting”. Like the name suggests, the reaction divides water molecules into their constituents: hydrogen and oxygen. One of the bigger applications here is to use the hydrogen for fuel cells, which are energy-supply devices used in a variety of technologies today, including satellites and space shuttles.

The second type of photocatalysis is referred to as “organic pollutant degradation”, which refers to processes breaking down pollutants present in water. The scientists investigated this innovative MOF-based photocatalytic system towards the degradation of the toxic dye rhodamine B, commonly used to simulate organic pollutants.

The scientists performed both tests in sequence, showing that the MOF-based photocatalytic system was able to integrate the photocatalytic generation of hydrogen with the degradation of rhodamine B in a single process. This means that it is now possible to use this photocatalytic system to both clean pollutants out of water, while simultaneously producing hydrogen that can be used as a fuel.

“This noble-metal free photocatalytic system brings the field of photocatalysis a step closer to practical ‘solar-driven’ applications and showcases the great potential of MOFs in this field,” says Kyriakos Stylianou.

Learn more: New material cleans and splits water



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A photoelectrode has been developed that converts light energy 11 times more efficiently than previous methods

Left: The newly developed photoelectrode, a sandwich of semiconductor layer (TiO2) between gold film (Au film) and gold nanoparticles (Au NPs). The gold nanoparticles were partially inlaid onto the surface of the titanium dioxide thin-film to enhance light absorption. Right: The photoelectrode (Au-NP/TiO2/Au-film) with 7nm of inlaid depth traps light making it nontransparent (top). An Au-NP/TiO2 structure without the Au film are shown for comparison (bottom). (Misawa H. et al., Nature Nanotechnology, July 30, 2018)

Scientists have developed a photoelectrode that can harvest 85 percent of visible light in a 30 nanometers-thin semiconductor layer between gold layers, converting light energy 11 times more efficiently than previous methods.

In the pursuit of realizing a sustainable society, there is an ever-increasing demand to develop revolutionary solar cells or artificial photosynthesis systems that utilize visible light energy from the sun while using as few materials as possible.

The research team, led by Professor Hiroaki Misawa of the Research Institute for Electronic Science at Hokkaido University, has been aiming to develop a photoelectrode that can harvest visible light across a wide spectral range by using gold nanoparticles loaded on a semiconductor. But merely applying a layer of gold nanoparticles did not lead to a sufficient amount of light absorption, because they took in light with only a narrow spectral range.

In the study published in Nature Nanotechnology, the research team sandwiched a semiconductor, a 30-nanometer titanium dioxide thin-film, between a 100-nanometer gold film and gold nanoparticles to enhance light absorption. When the system is irradiated by light from the gold nanoparticle side, the gold film worked as a mirror, trapping the light in a cavity between two gold layers and helping the nanoparticles absorb more light.

To their surprise, more than 85 percent of all visible light was harvested by the photoelectrode, which was far more efficient than previous methods. Gold nanoparticles are known to exhibit a phenomenon called localized plasmon resonance which absorbs a certain wavelength of light. “Our photoelectrode successfully created a new condition in which plasmon and visible light trapped in the titanium oxide layer strongly interact, allowing light with a broad range of wavelengths to be absorbed by gold nanoparticles,” says Hiroaki Misawa.

When gold nanoparticles absorb light, the additional energy triggers electron excitation in the gold, which transfers electrons to the semiconductor. “The light energy conversion efficiency is 11 times higher than those without light-trapping functions,” Misawa explained. The boosted efficiency also led to an enhanced water splitting: the electrons reduced hydrogen ions to hydrogen, while the remaining electron holes oxidized water to produce oxygen­­ —  a promising process to yield clean energy.

“Using very small amounts of material, this photoelectrode enables an efficient conversion of sunlight into renewable energy, further contributing to the realization of a sustainable society,” the researchers concluded.

Learn more: Golden sandwich could make the world more sustainable



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Artificial photosynthesis with the help of an all-in-one catalytic system for the first time

The new catalyst system functions as a multifunctional tool for splitting water. Image: C. Hohmann, NIM

Solar-powered water splitting is a promising means of generating clean and storable energy. A novel catalyst based on semiconductor nanoparticles has now been shown to facilitate all the reactions needed for “artificial photosynthesis”.



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