ScienceFebruary 14, 2018

Improve Catalyst Design for Energy Efficiency

Sustainability concerns have raised interest in finding alternative energy sources to the…
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Sustainability concerns have raised interest in finding alternative energy sources to the fossil fuels we all know and depend upon. Over the past few years, more people have participated in discussions regarding the construction of windmills and the installation of solar cells on buildings. Given the state of our environment and the limitations associated with traditional energy sources, it seems like the time is ripe to increase research and innovation in this area.

An especially attractive potential energy source comes in an unlikely form: water. If water can be split into its respective components, we gain access to a renewable energy source in the form of hydrogen power. Generating hydrogen isn’t anything new, but current production methods require fossil fuels as starting material. Adopting water splitting would decrease our society’s dependence upon fossil fuels, further supporting sustainability goals. Even better, solar energy can be used to initiate the water splitting process. So what’s preventing widespread adoption of hydrogen fuel and the water splitting process that gives rise to it? Unfortunately, as with many alternative energy sources, the process hasn’t yet been optimized for affordability and efficiency—but new research may have given us insight into improved catalyst design for water splitting.

Utilizing Catalyst Design for Water Splitting May Address Issues with Current Processes

The study found a way to optimize an alternative catalyst to platinum, which is often used during the water splitting process. In place of the expensive precious metal, researchers suggest that molybdenum disulfide could be a more effective substitute after further optimization. The key to optimizing molybdenum disulfide hinges on creating and then further straining sulfur vacancies in the material. While the exact mechanisms of those strained sulfur vacancies remain unclear, the study revealed that they transfer electrons at four times the rate as before.[1]

The findings offer new avenues to improve catalyst design for water splitting. Using metal oxides and other Earth-abundant materials as catalysts is ideal because they’re affordable in addition to being renewable. After all, while our society is increasingly interested in renewable energy sources, they’re not likely to move away from conventional fossil fuels unless the costs are comparable. Unfortunately, in their current form, these materials tend to have a few drawbacks, such as poor optical absorption and limited mobility of charge carriers.[2] Being able to modify their properties to improve catalyst performance would be quite a boon and the first step in making hydrogen fuel a widely used reality.

Digital Solutions Can Aid Organizations in Their Efforts to Improve Catalyst Design for Water Splitting

Despite the promising results of the aforementioned study, engineering catalysts to be more reactive is not the sole answer. A basic tenet of chemistry is that the more reactive a material is, the more unstable it is.[3] Unstable materials have the potential to degrade more quickly, making them unsuitable for industrial and commercial use because their lifetimes are shorter. When thinking of catalyst design for water splitting, researchers need to take this into account as well.

But how can researchers optimize catalysts to be highly reactive and extend their lifetimes? The solution may rest in digital solutions that allow them to model potential structures and predict their properties and behavior via simulative environments. Not only would this approach make the catalyst development process easier, it streamlines the workflow. Instead of concentrating on a wide variety of potential catalysts, researchers can instead prioritize the most promising, saving both time and money.

Another important facet of work related to catalyst design for water splitting is collaboration. For instance, molybdenum disulfide was first put forth as a potential catalyst two decades ago. Recent results wouldn’t have been possible without the four decades of research that came previously. Imagine the amount of effort that went into managing that data: sharing it, organizing it, searching it and extracting useful insights. In our modern world, the ability to do so has become a necessity for research organizations. In addition to supporting research built on decades of work, the capacity to do so also complements today’s multinational organizations and partnerships.

While much work still needs to be invested in catalyst design for water splitting before hydrogen fuel adoption can become a widespread reality, we are making steady progress to that future. By utilizing the right set of tools, energy companies can further the development of catalysts that are economically feasible and highly efficient. Through innovation and investment, one day we might be able to see sustainable energy working alongside traditional fuel sources.

BIOVIA offers various digital solutions tailored for companies seeking to develop sustainable products and processes for today’s eco-conscious world. BIOVIA offers an integrated suite of processes that support the various efforts of organizations conducting research in chemicals and materials. Included within its solution is Materials Studio, a complete modeling and simulation environment that enables researchers to develop and screen new materials by predicting their properties and behavior. If you’re interested in learning more about how Dassault Systèmes can benefit your firm, please contact us today.


[1] “Kinetic Study of Hydrogen Evolution Reaction over Strained MoS2 with Sulfur Vacancies Using Scanning Electrochemical Microscopy,” March 19, 2016,

[2] “Functionalized metal oxide nanostructures as catalysts for solar water splitting,” April 22, 2016,

[3] “A new mechanism for catalyzing the splitting of water,” March 29, 2016,

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