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.

Charge Transfer in Molecular Materials


Zhu T., Van Voorhis T., de Silva Piotr, Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham, pp 1-31

Read the paper here.

A host of devices exploits charge transfer characteristics of the underlying materials. Here, we present a concise review of the principles of charge transfer in molecular materials. After a brief summary of the key concepts of Marcus theory, we discuss the key molecular and material properties that influence charge transfer and how they can be accounted for. Using organic PV and LED materials as a case study, we illustrate how these concepts can be used to better understand the microscopic properties that underpin device function in real devices.


QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode


Piotr de Silva and Troy Van Voorhis, The Journal of Physical Chemistry Letters 2018 9 (6), pp1329-1334

Read the paper here
Static and dynamic energetic disorder in emission layers of OLEDs is investigated through combined MD and QM/MM calculations. While the dynamic disorder is not affected by intermolecular interactions, the static disorder for both is determined by the polarity of host molecules. The amount of static disorder affects charge-transport properties and exciton formation pathways, which consequently influence the overall efficiency of an OLED device. The simulations indicate that the amount of static disorder induced by the host should be considered for the optimization of the emission layer.
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)

We use constant temperature ab initio molecular dynamics to study the structure and dynamics of water at the Pt(111) surface with H and OH adsorbates, because these adsorbates are important for the hydrogen oxidation and oxygen reduction reaction in fuel cells. We find the structure and energetics of OH in liquid water to be significantly different OH in static ice layers and identify 5/12 monolayer of OH as particularly stable. 5/12 ML OH has contiguous free Pt sites, which might be active during catalysis.

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.