AIAS Fellow Mie Andersen has been awarded a grant of DKK 2.6 million within the Natural and Technical Sciences 2022 by the Novo Nordisk Foundation for her project entitled ‘Data-Driven Modelling of Oxide Catalysis.’

With this project, PI Mie Andersen and postdoc Raffaele Cheula from the Department of Physics and Astronomy at Aarhus Univertsity will investigate ‘oxide catalysis,’ a conversion of CO2 over metal oxides. This entails various challenges due to the high number of possible materials and the complexity of their electronic structure and surface geometry. These challenges will be tackled by applying data-driven modeling.

Developing machine-learning methods of quantum mechanics

In a collaboration with international partners at the Carnegie Mellon University, USA, the project will test and further develop machine-learning methods based on recently constructed data sets of quantum mechanical calculations of atoms and molecules at metal oxide surfaces.

Machine learning methods can learn the quantum mechanical principles behind catalysis based on a smaller data set of catalytic systems, and then be used to predict other systems efficiently and accurately to establish kinetic models for the catalytic activity and thereby help guide experimental investigations.

Contact

Mie Andersen, Associate Professor, AIAS-COFUND fellow
Email: mie@phys.au.dk
Mobile: +45 7190 1011

Aarhus Institute of Advanced Studies (AIAS) and
The Department of Physics and Astronomy
Aarhus University