Research news

A significant European supercomputing grant to nanoscience researchers for investigations of atomically precise nanocatalysts

PRACE organization has awarded 35 million CPU core hours for a joint project of Academy professor Hannu Häkkinen and professor Karoliina Honkala at the University of Jyväskylä’s Nanoscience Center.

The project runs for the next 12 months in the Barcelona Supercomputing Center and focuses on large-scale density functional theory calculations and molecular dynamics simulations to investigate chemical reactions catalysed by atomically precise, ligand-stabilized metal nanoclusters.

These cluster materials are emerging catalysts, e.g., for hydrogenation reactions of organic molecules in solution-phase catalysis.  Their atomic structures are known, which offers unique possibilities to correlate the catalytic activity to atomically defined reaction mechanisms.

PRACE – Partnership for Advanced Computing in Europe  is a non-profit association of 26 European member countries that promotes high-performance computing by awarding significant computational resources to scientific projects based on annual calls for proposals that go through a peer-review evaluation.

“This is already the fourth significant supercomputing grant that my group has received through competitive evaluation of the proposals in the PRACE organization since 2012. Professor Honkala and I look forward to combining our expertise on ligand-stabilized metal nanoclusters and computational catalysis, and to intensify collaborations to our partners doing experimental research on these nanocatalysts in China and in the Netherlands“, Häkkinen comments.

“The large-scale atomistic simulations in this project will also produce huge datasets encompassing structure-property correlations that will be used later in a parallel project aiming at using artificial intelligence to understand nanochemistry and catalytic reactions“, he says.

More information:

Academy Professor Hannu Häkkinen, hannu.j.hakkinen@jyu.fi, tel +358 400 247 973

Professor Karoliina Honkala, karoliina.honkala@jyu.fi , tel. +358 40 805 3686,

https://www.jyu.fi/science/en/chemistry/research/computational-chemistry-and-spectroscopy/catalysis

https://www.jyu.fi/science/en/nanoscience-center/research/nanoclusters

https://www.jyu.fi/science/en/nanoscience-center/

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