DTU Relay 2018 - ASC was represented with two teams

Mg-based battery technologies are one of the most promising alternatives to replace Li-ion batteries in the near future.

The ASC section trying out curling.

EU FET Open project SALBAGE: Sulfur-Aluminum Battery with Advanced Polymeric Gel Electrolytes

Minister of Higher Education and Science Tommy Ahlers visits ASC to hear about accelerated discovery of clean energy materials.


AiMade – A new initiative on Autonomous Materials Discovery at DTU Energy

Contact Head of Section

Tejs Vegge
Professor, Head of Section
DTU Energy
+45 45 25 82 01

Contact Section Secretary

Karina Ulvskov Frederiksen
Section Secretary (Secretariat)
DTU Energy
+45 45 25 82 02

Research focus

The scientific focus in Section for Atomic Scale Materials Modelling (ASC) is centered on computational design and characterization of materials for energy conversion and storage, based on a detailed atomic-scale understanding of their structure and kinetics. An essential aspect of our work is the development and application of novel computational approaches, which are linked closely to experimental in situ structural and electrochemical characterization.

The two main research areas in ASC are Next-generation battery materials and Electrocatalystic reactions and materials, but the section has several other activities, including Solid-state storage of gas-phase energy carriers, Solar cells and photocatalysis, and Resistive switching memories. Common for the different research areas is a shared computational framework based on Computational screening and prediction of composition/structure and Ionic and electronic transport mechanisms.

Yedilfana S. Mekonnen, Rune Christensen, Juan M. Garcia Lastra, and Tejs Vegge, J. Phys. Chem. Lett., 2018, 9 (15), pp. 4413-4419

Read the paper here.

The Na−O2 system holds great potential as a low cost, high-energy-density battery, but under normal operating conditions, the discharge is limited to sodium superoxide (NaO2), whereas the high-capacity peroxide state (Na2O2) remains elusive. Applying DFT and utilizing an improved error-correction scheme to determine equilibrium potentials and free energies, we show that growth of thermodynamically preferred Na2O2 is kinetically limited during both growth and depletion due to overpotentials when compared to NaO2.
Combined DFT and DEMS investigation of the effect of dopants in secondary zinc-air batteries

Steen Lysgaard, Mathias K. Christensen, Heine A. Hansen, Juan Maria García Lastra, Poul Norby and Tejs Vegge, ChemSusChem 2018, 11, pp 1933 –1941

Read the paper here

We combine DEMS measurements and DFT calculations to investigate the cycling stability of In, Bi and Ag doped Zn as negative electrodes in a secondary Zn-air battery. We show that In and Bi remain in the surface during cycling, but mixing them is better than adding additives individually as it improves electrochemical performance. This is confirmed by DEMS. Analyzing DFT adsorption energies, we find that Ag suppress OH adsorption but, unlike In and Bi, does not hinder HER.
OH formation and H2 adsorption at the liquid water–Pt(111) interface

Henrik H. Kristoffersen, Tejs Vegge, Heine Anton Hansen, Chemical Science 2018, DOI: 10.1039/c8sc02495b

Read the paper here (open access)
Even if, two-dimensional (2D) materials are currently used in multiple (opto-)electronic applications, not many 2D materials have been synthesized. This paper reports the search for novel 2D materials that can be exfoliated from their 3D parents. From more than 100000 experimentally known compounds, we found that around 5600 show a layered structure and 1000 can be easily exfoliable. Structural, vibrational, electronic, magnetic, and topological properties have been calculated for a subset of 258 materials.
Kaspar Holst-Olesen, Mateusz Reda, Heine A. Hansen, Tejs Vegge and Matthias Arenz, ACS Catal., 2018,8 (8), pp 7104–7112


Read the paper here.

Non-precious-metal catalysts are promising alternatives to platinum-based catalysts for the oxygen reduction reaction (ORR). In this paper, we focus on an iron–nitrogen–carbon (Fe/N/C) catalyst and investigate how these different types of catalysts behave toward selective anion poisoning. We find that the ORR on the Fe/N/C catalyst is less affected by anion poisoning than platinum. Surprisingly, it is seen that phosphoric acid not only does not poison the Fe/N/C catalyst, but instead promotes the ORR - in sharp contrast to the poisoning effect observed on platinum.