Publications in V-Sustain

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2018
03 FEB

Availability of elements for heterogeneous catalysis - Predicting the industrial...

Growing concern regarding the sustainability of the chemical industry has driven the development of more efficient catalytic reactions. First-generation estimates of catalyst...

18 JAN

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)...

18 JAN

Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite...

The most common method for incorporating strong electron correlations is either to apply the Hubbard U correction on top of standard density functional theory calculations...

18 JAN

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 IrOx/RuO2 thin films as well as mass-selected RuOx and Ru nanoparticles. We observed shifts of the...

17 JAN

A theoretical study of the effect of a non-aqueous proton donor on electrochemical...

Ammonia synthesis is one of the most studied reactions in heterogeneous catalysis. To date, however, electrochemical N2 reduction in aqueous systems has proven to be extremely...

12 JAN

Reduced sintering of mass-selected Au clusters on SiO2 by alloying with Ti. an...

Au nanoparticles represent the most remarkable example of a size effect in heterogeneous catalysis. However, a major issue hindering the use of Au nanoparticles in technological...

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...

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17 NOV

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

While the surface atomic structure of RuO2 has been well studied in ultra high vacuum, much less is known about the interaction between water and RuO2 in aqueous solution...

15 NOV

Simple vertex correction improves GW band energies of bulk and two-dimensional...

The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections...

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 CO2 to methanol and other liquid fuels. RuO2-based electrocatalysts have...

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