Nykänen, L.; Honkala, K.: Selectivity in propene dehydrogenation on Pt and Pt3Sn surfaces from first principles. ACS Catalysis 3 (12), pp. 3026 - 3030 (2013)
Nykänen, L.; Todorova, M.; Neugebauer, J.: Ab initio modelling of platinum oxides. 1st Dutch/German Workshop on Computational Materials Design, Balk, The Netherlands (2013)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
The computational materials design department in collaboration with the Technical University Darmstadt and the Ruhr University Bochum developed a workflow to calculate phase diagrams from ab-initio. This achievement is based on the expertise in the ab-initio thermodynamics in combination with the recent advancements in machine-learned interatomic…