DHL Relay 2017 - ASC teams

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.

Publikation 2
Orientation-Dependent Oxygen Evolution on RuO2 without Lattice Exchange


Kelsey A. Stoerzinger, et al. ACS Energy Lett., 2017, 2, 876-881.


Read the paper here
In collaboration with Prof. Yang Shao-Horn’s group from MIT, we have examined the OER kinetics on rutile RuO2 in the (110), (100), (101), and (111) orientations, finding (100) the most active. We find no evidence of oxygen exchange in acidic or basic electrolytes, suggesting it is not exchanged in catalyzing OER on crystalline RuO2 surfaces. This is supported by the correlation of activity with the number of active Ru-sites calculated by DFT, where more active facets bind oxygen more weakly. This new understanding provides a design strategy to enhance the OER activity of RuO2.
Publikation 1
Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

Qiang Fu, et al. Chem. Mater, 2017, 29, 1641-1649.


Read the paper here

We have analyzed Nb-doped tin dioxide (NTO) as an alternative support for Pt-based catalysts in PEMFCs. Through a combined DFT and non-equilibrium Green’s function study, we investigate the Nb segregation at Pt/NTO interfaces under operational conditions, and reveal the effects on the electronic transport and catalytic properties. We find that the Nb dopants tend to aggregate in the subsurface layers of the NTO substrate, whereas their transport across the Pt/NTO interface is hindered. This understanding will help shed light on future applications of Nb/Sb-doping in SnO2.
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.
Role of CO* as a Spectator in CO2 Electroreduction on RuO2

A. Bhowmik, H. A. Hansen and

T. Vegge. J. Phys. Chem. C, 2017, 121 (34), pp 18333-18343

Read the paper here.

Employing density functional theory based computational electrocatalysis models we studied binding energy amendment due to to adsorbate interaction (steric and electronic) with varying coverage of CO* spectators on the catalyst surface. Implications on the reaction pathways help us rationalize differences in experimentally observed carbonaceous product mix and suppression of the hydrogen evolution reaction (HER). We show that a moderate CO* coverage (∼50%) is necessary for obtaining methanol as a product and that higher CO* coverages leads to very low overpotential for formic acid evolution.