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Materials science takes a digital leap – TUT and Aalto develop critical catalyst materials on screen

The process of developing new materials is accelerating dramatically. The traditional trial-and-error approach is being replaced, among others, by machine learning.
Atomic model structure of an alloy cluster comprising platinum and nickel with a diameter of one nanometer. CritCat aims to tailor small nanocatalysts atom-by-atom for specific chemical reactions.
Atomic model structure of an alloy cluster comprising platinum and nickel with a diameter of one nanometer. CritCat aims to tailor small nanocatalysts atom-by-atom for specific chemical reactions.

Tampere University of Technology (TUT) and Aalto University are participating in the European CritCat project, which seeks to develop new low-cost catalyst materials for the production of hydrogen energy.  

The new materials are developed from the atomic level upwards with the help of mathematical modelling and high-performance computing. The new computational approach enables the virtual screening of new material combinations and considerably speeds up the process compared to conventional methods.    

“The concept of basic-level computational materials design has been around for a few decades. For example, the R&D cycle time for developing new steel grades has dropped from 15–20 years to as little as six years,” says Professor Jaakko Akola of Tampere University of Technology.     

CritCat project

”Towards Replacement of Critical Catalyst Materials by Improved Nanoparticle Control and Rational Design”

  • Duration: From 1 June 2016 to 31 May 2019
  • Budget: 4.3 million euros
  • Partners: Tampere University of Technology, Aalto University, Swansea University, National Physical Laboratory, Forschungszentrum Jülich, International Iberian Nanotechnology Laboratory, Syngaschem B.V., Tethis S.p.A. and Nanolayers Research Computing LTD.

The latest advances in simulation technologies and machine learning hold promise for revolutionizing materials science.

“They are paving the way for increasingly effective and detailed atomic-level design of new materials for different technological purposes.” 

European industry needs new catalyst materials

European industry is heavily dependent on foreign sources of platinum group metals (PGMs). South Africa produces roughly 75 per cent of the PGMs used in Europe, and the rest come mainly from Russia. As there is no primary production within the European Union, new affordable catalyst materials are in high demand.

“This is problematic, because the PGMs coming from South Africa and Russia are expensive. They are also classified as ‘critical metals’, because the Earth’s crust has a finite supply of them.”  

The production and availability of PGMs is further complicated by environmental and socio-economic considerations. For example, the working conditions in South Africa's mining industry have resulted in strikes and temporary mine closures in recent years.  

The goal of the CritCat project is to develop alternatives to current catalyst materials and make Europe self-sufficient in the future. The focus is on tiny nanoparticles, or clusters, of earth-abundant metals, such as nickel, iron, copper and titanium.  

Catalyst materials play a key role, among others, in the development of renewable energy sources. An important application area for the results of the CritCat project is the development of hydrogen energy applications in collaboration with industrial partners.

The three-year project (2016-2019) brings together six universities and three companies and is coordinated by TUT.

The CritCat project has received funding under the European Union’s highly competitive Horizon 2020 programme, which is the world’s largest R&D programme with nearly €80 billion euros of funding available for the years 2014–2020. Tampere University of Technology is currently coordinating 12 Horizon 2020 projects.

Further information: Professor Jaakko Akola, jaakko.akola@tut.fi

@CritCatEU

News submitted by: Sanna Kähkönen
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