Computational Catalysis

The Bagger group is focussed on the fundamental understanding and improvement of catalytic processes with applications in sustainable energy conversion.

The key interests of the group are:

  • State-of-the-art ab initio approaches (e.g. DFT)
  • Novel Reactions and materials
  • Development of predictive models and descriptors
  • Computational screening for active and selective catalysts

 

List of Publications:

Google scholar

Selected Publications:

Water increases the Faradaic selectivity of Li-mediated nitrogen reduction
M Spry, O Westhead, R Tort, B Moss, Y Katayama, MM Titirici, IEL Stephens, A Bagger
ACS Energy Letters 8 (2), 1230-1235 (2023)

Electrochemical Synthesis of Urea: Co-reduction of Nitric Oxide and Carbon Monoxide
H Wan, X Wang, L Tan, M Filippi, P Strasser, J Rossmeisl, A Bagger
ACS Catalysis 13, 1926-1933 (2022)

Role of Catalyst in Controlling N2 Reduction Selectivity: A Unified View of Nitrogenase and Solid Electrodes
A Bagger, H Wan, IEL Stephens, J Rossmeisl
ACS Catalysis 11 (11), 6596-660 (2021)

Electrochemical CO2 Reduction: Classifying Cu Facets
A Bagger, W Ju, AS Varela, P Strasser, J Rossmeisl
ACS Catalysis 9 (9), 7894-7899 (2019)

Electrochemical CO2 Reduction: A Classification Problem
A Bagger, W Ju, AS Varela, P Strasser, J Rossmeisl
ChemPhysChem 18 (22), 3266-3273 (2017)