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Related publications (27)

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Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

American Physical Society (APS)2019

Evolution of nitrogen concentration and ammonia production in N-2-seeded H-mode discharges at ASDEX Upgrade

Olivier Sauter, Basil Duval, Richard Pitts, Timothy Goodman, Stefano Coda, Yann Camenen, Marco Wischmeier, Nicola Vianello, Federico Alberto Alfredo Felici, Cristian Sommariva, Laurie Porte, Alberto Bottino, Emiliano Fable, Antoine Pierre Emmanuel Alexis Merle, Andrea Scarabosio, Doohyun Kim, Haomin Sun, Dávid Wágner, Thomas Binderup Jensen

Ammonia formation was studied in a series of dedicated nitrogen seeded H-mode discharges at ASDEX Upgrade. The evolution of ammonia formation was investigated with a reference phase before the seeding, and a long, stable flat-top nitrogen-seeded phase. It ...

IOP Publishing Ltd2019

Effect of Chaotropes on the Transfer of Ions and Dyes across the Liquid–Liquid Interface

Hubert Girault, Pekka Eero Peljo, Evgeny Smirnov, Grégoire Clément Gschwend, Lucie Josette Renée Rivier

Chaotropes such as urea can break the structure of water, weakening the hydrophobic effect and reducing aggregation. Here, we investigated how the addition of urea affects the transfer of ions and cationic dyes across the interface between immiscible elect ...

2018

Pyrazolium Ionic Liquid Co-catalysts for the Electroreduction of CO2

Paul Joseph Dyson, Dmitry Vasilyev, Erfan Shirzadi

Pyrazolium ionic liquids (Pz ILs) were employed as co-catalysts for electrochemical conversion of CO2 to CO on a silver disk electrode, leading to a significant decrease in the onset potential for the reduction (ca. 500 mV). The electrochemical conversion ...

2018

Towards a frustrated Lewis pair-ionic liquid system

Paul Joseph Dyson, Rosario Scopelliti, Gabor Laurenczy, Zhaofu Fei, Felix Daniel Bobbink, Emilia Paunescu, Florian Gérald Abela

An ionic liquid encompassing a bulky tertiary amine was synthesized and used as a dual solvent-reactant for the formation of a frustrated Lewis pair with tris(pentafluorophenyl) borane, forming a pseudo-frustrated Lewis pair-ionic liquid system. The ionic ...

Elsevier2018

Conversion of chitin derived N-acetyl-D-glucosamine (NAG) into polyols over transition metal catalysts and hydrogen in water

Ning Yan, Felix Daniel Bobbink, Xi Chen

N-Acetyl-D-glucosamine (NAG), the monomer of the world's second most abundant biopolymer chitin, has been for the first time converted to its corresponding amide/amino substituted sugar alcohols, smaller C2-4 polyols and N-acetylmonoethanolamine (NMEA), ov ...

Royal Soc Chemistry2015

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Berend Smit

Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The press ...

Royal Soc Chemistry2015