DHL Relay 2017 - ASC teams
Associate professor Johan Hjelm, DTU Energy, at a test setup for flow batteries

New battery project funded by Innovation Fund Denmark: ORBATS (Organic Redox Flow Battery Systems).

Celebrating ASC PhD graduates (2017): Dr. Rune Christensen, Dr. Simon Loftager and Dr. Arghya Bhowmik.

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

Professor Tejs Vegge was awarded the price "PhD Supervisor of the Year" (2017) at DTU

EU FET Open project LiRichFCC: New Battery concept promises more compact energy storage

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 Modelling and Materials (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.

Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution

Reshma R. Rao, et al. Energy Environ. Sci., 2017, 10, 2626-2637

This article is part of the themed collection: 2017 Energy and Environmental Science HOT articles

Read the paper here

In collaboration with Prof. Yang Shao-Horn’s group at MIT, we have combined in situ surface X-ray scattering measurements and DFT calculations to determine the surface structural changes on single-crystal RuO2(110) as a function of potential in acidic electrolyte. At potentials relevant to the oxygen evolution reaction (OER), an –OO species on coordinatively unsaturated Ru sites (CUS) was detected, which was stabilized by a neighboring –OH group on the Ru CUS or bridge site. Combining potential-dependent surface structures with energetics from DFT led to a new OER pathway, where the deprotonation of the –OH group used to stabilize –OO was rate-limiting.

From 3D to 2D Co and Ni Oxyhydroxide Catalysts: Elucidation of the Active Site and Influence of Doping on the Oxygen Evolution Activity

Vladimir Tripkovic, H.A. Hansen and Tejs Vegge. ASC Catal. 2017, 7, 8558–8571 

Read the paper here

We investigate the structural stability, catalytic activity, and electronic conductivity of pristine and doped Ni and Co oxyhydroxides ranging from bulk (3D) to single-layer (2D) catalysts. We establish the dependence of the electronic conductivity and activity on potential and find it is more energetically favorable to dope Ni than Co oxyhydroxides. We identify first-row transition and noble metals to be the most stable dopants, with Rh-doped Ni having the highest calculated activity.

Giant Onsite Electronic Entropy Enhances the Performance of Ceria for Water Splitting


Naghavi, S. S.; Emery, A. A.; Hansen, H. A.; Zhou, F.; Ozolins, V.; Wolverton, C. Nat. Commun. 2017, 8, 285 


Read the paper here

Large solid-state entropy of reduction improves the thermodynamic efficiency of two-step thermochemical cycles for hydrogen production. Here, we investigate the onsite electronic entropy in lanthanide 4f orbitals under spin-orbit coupling and crystal field splitting. The onsite electronic entropy in lanthanide oxides is comparable to the configurational entropy in partially reduced oxides, and the largest contribution to the solid-state entropy of reduction is found for the reduction of Ce4+ to Ce3+ followed by the reduction of Tb4+ to Tb3+ as shown on the figure to the left.
Electrochemical Reduction of CO2 on IrxRu(1–x)O2(110) Surfaces

Arghya Bhowmik, Heine A. Hansen and Tejs Vegge, ACS Catal., 2017, 7 (12), pp 8502–8513

Read the paper here

We propose an innovative concept of ligand effects in oxide catalysts. Both IrO2 and RuO2 binds OH* and other CO2RR intermediates strongly, but the stable and miscible system IrxRu(1-x)O2 exhibits anomalous weaker binding energy in presence of CO* spectators due to Ru-Ir ligand effects. A RuO2 surface doped with Ir move close to the top of the predicted CO2RR volcano for oxides. This leads to very low CO2RR onset potential (methanol evolution at -0.2 V-RHE). This offers an unprecedented improvement over state of the art electrocatalysts for conversion of CO2 into methanol.