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 organisation 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", Hannu Häkkinen commented.
"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 stated.