Publications in V-Sustain

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2021
Semitransparent Selenium Solar Cells as a Top Cell for Tandem Photovoltaics
09 JUL

Semitransparent Selenium Solar Cells as a Top Cell for Tandem Photovoltaics

Trigonal selenium (Se) is an elemental, direct-bandgap (1.95 eV) semiconductor with a low processing temperature, which could be a suitable top absorber for tandem solar...

08 JUL

DFT + U Study of Strain-Engineered CO2 Reduction on a CeO2–x (111) Facet

Ceria is a promising material for cathodes in high-temperature CO2 electrolysis cells because ceria can become a mixed electronic and ionic conductor through doping, which...

03 JUN

Generalizable Trends in Electrochemical Protonation Barriers

Predicting activation energies for reaction steps is essential for modeling catalytic processes, but accurate barrier simulations often require considerable computational...

29 MAY

Lattice distortion releasing local surface strain on high-entropy alloys

High-entropy alloys (HEAs) have the potential to be a paradigm-shift for rational catalyst discovery but this new type of alloy requires a completely new approach to predict...

28 MAY

Global optimization of atomic structures with gradient-enhanced Gaussian process...

Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic...

21 MAY

Chemisorbed oxygen or surface oxides steer the selectivity in Pd electrocatalytic...

Controlled electrochemical oxidation of hydrocarbons to desired products is an attractive approach in catalysis. Here we study the electrochemical propene oxidation under...

14 MAY

The Importance of Potential Control for Accurate Studies of Electrochemical CO...

CO reduction studies over nanostructured copper catalysts are hindered by copper’s instability in alkaline conditions, which results in dissolution during immersion into...

14 MAY

Electrochemical oxidation of molecular nitrogen to nitric acid. towards a molecular...

Nitric acid is manufactured by oxidizing ammonia where the ammonia comes from an energy demanding and non-eco-friendly, Haber–Bosch process. Electrochemical oxidation of...

11 MAY

Dynamic Interfacial Reaction Rates from Electrochemistry–Mass Spectrometry

Electrochemistry–mass spectrometry is a versatile and reliable tool to study the interfacial reaction rates of Faradaic processes with high temporal resolutions. However...

11 MAY

Theoretical Insight on Anion Ordering, Strain, and Doping Engineering of the Oxygen...

Oxynitride perovskites such as BaTaO2N are among the most promising materials to achieve efficient direct solar-to-chemical conversion. Albeit photoelectrochemical water...

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