ASM family fun day in Fælledparken; June 2020

BIG-MAP: Battery Interface Genome - Materials Acceleration Platform

The ASM section trying out curling.

Battery 2030+: New large-scale and long-term research initiative in EU 

Prof. Tejs Vegge gives the keynote lecture at the Science Award Electrochemistry and Science Dialogue 2019 hosted by BASF and Volkswagen. In picture: Prof. Tejs Vegge, Prof. Doron Aurbach, Prof. Linda Nazar, Prof. Jürgen Janek, Nobel Laureate Prof. Stanley Whittingham, Prof. Martin Winter.

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 (ASM) 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 ASM 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.

Multi‐electron reactions enabled by anion‐participated redox chemistry for high‐energy multivalent rechargeable batteries


Zhenyou Li, Bhaghavathi P. Vinayan, Piotr Jankowski, Christian Njel, Ananyo Roy, Tejs Vegge, Julia Maibach, Juan Maria García Lastra, Maximilian Fichtner and Zhirong Zhao-Karger (2020), Angewandte Chemie International Edition

You can read the paper here.


Development of multi-valent batteries is hindered by lack of suitable cathode materials. Here we propose to activate anionic redox chemistry enabling unique transfer in insertion cathodes for high-energy multivalent batteries. Flexible electronic configuration was shown to be beneficial for multi-electron charge transfer during insertion of both Mg2+ and Ca2+ ions. The computational analysis not only confirms the hybrid redox mechanism but also reveals that the chain-like VS4 can offer an effective pathway for a fast migration of Mg-ions, explaining observed good kinetics of the VS4 cathode.

Operando identification of site-dependent water oxidation activity on ruthenium dioxide single-crystal surfaces

Rao et al. 

Nature Catalysis, May 11, 2020 (DOI: 10.1038/s41929-020-0457-6)


You can read the paper here.

Here, we employed surface X-ray scattering coupled with DFT and surface-enhanced infrared absorption spectroscopy to examine OER on RuO2. At 1.5 VRHE, our results suggest that there is an –OO group on the RuCUS site of the (100) and (110) surfaces, but adsorbed oxygen on the RuCUS site of (101). DFT results indicate that the removal of –OO from the RuCUS site, which is stabilized by a hydrogen bond to a neighbouring –OH (–OO–H), could be the rate-determining step for (100) and (110), where its reduced binding on (100) increased the activity. A further reduction in binding energy on the RuCUS site of (101) resulted in a different rate-determining step (–O + H2O – (H+ + e) → –OO–H) and decreased activity. Our study provides molecular details on the active sites, and the influence of their local coordination environment on activity.

AI Fast Track to Battery Fast Charge


Arghya Bhowmik1 and Tejs Vegge

Joule 4, 710–723, April 15, 2020


You can read the paper here.

In the February 20th issue of Nature, William Chueh and colleagues present a closed-loop optimization strategy for the fast charging of battery cells using early cycle life predictions obtained from  machine learning models and Bayesian optimization.1 The developed strategy uses limited testing to obtain substantial improvements in the cycle life of commercial battery cells and aptly demonstrates how machine learning and AI can fast track the performance optimization of battery materials and cells.
The role of an interface in stabilizing reaction intermediates for hydrogen evolution in aprotic electrolytes

Ivano E. Castelli, Milena Zorko, Thomas M. Østergaard, Pedro Martins, Pietro P. Lopes, Byron K. Antonopoulos, Filippo Maglia, Nenad M. Markovic, Dusan Strmcnik and Jan Rossmeisl, Chem. Sci. 11, 3914 (2020).

You can read the paper here.

We combine idealized experiments with realistic quantum mechanical simulations of an interface to investigate electro-reduction reactions of HF, water and methanesulfonic acid (MSA) on the single crystal (111) facets of Au, Pt, Ir and Cu in different organic aprotic electrolytes. We find that the measured potential of the electrochemical response correlates with the work function of the electrode surfaces and that the work function determines the potential for Li+adsorption. In addition, the overpotential of the reaction is related to stabilizing the active structure of the interface, thus facilitating the reaction rather than providing the reaction energy.

Cation insertion to break the activity/stability relationship for highly active oxygen evolution reaction catalyst

C. Yang, G. Rousse, K. L. Svane, P. E. Pearce, A. M. Abakumov, M. Deschamps, G. Cibin, A. V. Chadwick, D. A. D. Corte, H. A. Hansen, T. Vegge, J.-M. Tarascon and A. Grimaud Nature Comms. 2020, 11, 1378

You can read the paper here.

The layered material a-Li2IrO3 shows high activity for the oxygen evolution reaction (OER), which is further improved in KOH. Experimental characterisation reveals that the active form of the material is formed by a redox process involving partial delithiation and intercalation of potassium and water between the IrO3 layers. We provide a model of this partially disordered material and calculate the OER activity for various surface facets. The results show that the steps sites are highly active for OER, and confirm that the intercalation modifies the catalytic activity.

Autonomous Discovery of Materials for Intercalation Electrodes

Felix T. Bölle, Nicolai R. Mathiesen, Alexander J. Nielsen, Prof. Tejs Vegge, Ass. Prof. Juan Maria Garcia‐Lastra, Asst. Prof. Ivano E. Castelli, Batteries & Supercaps 2020, 3, 1-12 

You can read the paper here.

A workflow, in the framework of Density Functional Theory, has been designed and implemented that automatically calculates crucial battery properties.

The automated calculations include the thermodynamic and mechanical stability, Open Circuit Voltages as well as kinetic barriers obtained through the Nudged Elastic Band method.

The workflow was able to discover interesting candidates for magnesium insertion cathode materials without the need of user intervention.