Publications in V-Sustain

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2017
20 NOV

Sulfide Perovskites for Solar Energy Conversion Applications Computational Screening...

One of the key challenges in photoelectrochemical water splitting is to identify efficient semiconductors with band gaps of the order of B2 eV to operate as the large-band...

17 NOV

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

While the surface atomic structure of RuO 2 has been well studied in ultra high vacuum, much less is known about the interaction between water and RuO 2 in aqueous...

01 NOV

Electrochemical Reduction of CO2 on IrxRu(1–x)O2(110) Surfaces

High overpotentials and low faradic efficiencies plague metal catalysts for direct conversion of CO 2 to methanol and other liquid fuels. RuO 2 -based electrocatalysts...

30 OCT

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics...

A multiscale density functional theory–quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic...

26 OCT

Potential- and Rate-Determining Step for Oxygen Reduction on Pt(111)

Using density functional theory calculations, we study reaction thermodynamics and kinetics for the oxygen reduction reaction (ORR) on surface coverages that develop in...

24 OCT

Accessing the Inaccessible - Analyzing the Oxygen Reduction Reaction in the Diffusion...

The oxygen reduction reaction (ORR) is one of the key processes in electrocatalysis. In this communication, the ORR is studied using a rotating disk electrode (RDE). In...

20 OCT

From 3D to 2D Co and Ni Oxyhydroxide Catalysts - Elucidation of the Active Site...

Layered oxyhydroxides (ox-hys) of Ni and Co are among the most active catalysts for oxygen evolution in alkaline media. Their activities can be further tuned by delamination...

18 OCT

Importance of Surface IrOx in Stabilizing RuO2 for Oxygen Evolution

The high precious metal loading and high overpotential of the oxygen evolution reaction (OER) prevents the widespread utilization of polymer electrolyte membrane (PEM)...

05 OCT

Operando XAS Study of the Surface Oxidation State on a Monolayer IrOx on RuOx...

Herein we present surface sensitive operando XAS L-edge measurements on IrO x /RuO 2 thin films as well as mass-selected RuO x and Ru nanoparticles. We observed...

22 SEP

Investigating Catalyst–Support Interactions To Improve the Hydrogen Evolution...

Molybdenum sulfides have been identified as promising materials for catalyzing the hydrogen evolution reaction (HER) in acid, with active edge sites that exhibit some of...

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http://www.v-sustain.dtu.dk/publications
24 SEPTEMBER 2018