Which catalyst is needed to make a particular chemical reaction work as efficiently as possible? The range of possibilities is far too vast to test them all experimentally. Computer models have therefore long been used to search for suitable catalysts. However, this is only possible if the models can draw on precise and reliable data – and this is currently the greatest problem. Much of the data required for this computer-assisted search has never been measured with sufficient accuracy.
Jiří Pavelec from the Institute of Applied Physics at TU Wien now wants to change this. He plans to develop a robot capable of carrying out tens of thousands of materials science measurements every year. The resulting database could help pave the way towards better catalysts and more efficient chemical technologies. Jiří Pavelec has now been awarded an ERC Starting Grant worth approximately 2.5 million euros for this project.
Computer-generated databases: often not accurate enough
“Today, there are databases in which important material parameters can be looked up – for example, the adsorption energy, which indicates how strongly a molecule is bound to the material surface on which it is adsorbed,” explains Jiří Pavelec. “However, most of these values were calculated by computer simulations; they are not actual measurement results. Unfortunately, these calculations are often not sufficiently accurate.”
Even small deviations from the true value can render the results completely useless. “An uncertainty of 0.2 electronvolts in the adsorption energy is very small, but it can already cause the reaction rate to change by a factor of 2,000,” says Pavelec. Even the best machine-learning algorithm cannot identify new catalysts reliably if it is fed imprecise data.
Measuring orders of magnitude more than before
In principle, these data can be measured very precisely – something the research team at TU Wien’s Institute of Applied Physics has specialised in for many years. However, these measurements are time-consuming. They are typically carried out under ultra-high-vacuum conditions, in an extremely clean environment and at precisely controlled temperatures. Spectroscopic and surface-science methods are used to investigate how molecules bind to material surfaces whose atomic structure is precisely defined.
“If we want to make a real step forward in catalyst design, we need to accelerate this process by orders of magnitude,” says Jiří Pavelec. This led him to the idea of automating the process. “Many of the components required for this are already used in the semiconductor industry,” says Pavelec. “We will build on this technology and develop an autonomous system capable of reliably examining and analysing many different samples within a short period of time.”
The key challenge is to keep the measurements just as precise while increasing their number dramatically – all under ultra-high vacuum, with atomic-scale control and at temperatures ranging from around −250 °C to 1,000 °C.
By doing so, the robot could build the experimental database that catalyst research has been missing – and bring reliable catalyst design within reach.
Jiří Pavelec
Jiří Pavelec studied Engineering Physics at Brno University of Technology and completed his doctorate with distinction at TU Wien in 2019 under the supervision of Ulrike Diebold, investigating surface chemistry and the adsorption of carbon dioxide on magnetite.
Following a postdoctoral position and a period as a university assistant, he has been a Senior Scientist at TU Wien’s Institute of Applied Physics since 2023. His research combines the development of scientific instrumentation with the study of atomically defined model catalysts. With his ERC project “RoboCat”, he now intends to expand his team and establish the experimental foundation for future computer-assisted catalyst design.
Contact
Dr. Jiří Pavelec
Institute of Applied Physics
TU Wien
+43 1 58801 13479
jiri.pavelec@tuwien.ac.at
Text: Florian Aigner