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...

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...

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...

04 AUG

II–IV–V2 and III–III–V2 Polytypes as Light Absorbers for Single Junction and Tandem...

Recent experiments on II–IV–V 2 type nitrides and phosphides have shown that these materials are potential candidates as photovoltaic absorbers. The materials space for...

27 JUL

Deactivating Carbon Formation on a Ni Al2O3 Catalyst under Methanation Conditions

The carbon formation causing deactivation during CO methanation was studied for a Ni/Al 2 O 3 catalyst. Sulfur-free methanation at low temperature (573 K) for various...

17 JUL

Bottom-Up Design of a Copper-Ruthenium Nanoparticulate Catalyst for Low-Temperature...

A novel nanoparticulate catalyst of copper (Cu) and ruthenium (Ru) was designed for low-temperature ammonia oxidation at near-stoichiometric mixtures using a bottom-up...

27 JUN

Ammonia synthesis from N2 and H2O using a lithium cycling electrification strategy...

Ammonia production is imperative to providing food for a growing world population. However, the primary method of synthetic ammonia production, the Haber Bosch process...

07 JUN

The atomic simulation environment-a Python library for working with atoms

The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic...

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