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Galvanic replacement reactions of Ga and In with Cu for the synthesis of bimetallic nanoparticles

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Modeling high-entropy transition metal alloys with alchemical compression

Michele Ceriotti, Sandip De, Guillaume André Jean Fraux, Nataliya Lopanitsyna

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in cat ...

AMER PHYSICAL SOC2023

Voltage-driven Reactivity of Liquid Ga and CuGa Nanoparticles for Electrocatalytic CO2 Reduction and Synthesis

Valery Okatenko

The rising atmospheric level of carbon dioxide, CO2, contributes to climate change and poses urgent need to find scalable solutions both to decrease its emissions and to be able to recycle it, if the goals of Paris Agreement to limit the temperature rise a ...

EPFL2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

Zinc carboxylate optimization strategy for extending Al-air battery system's lifetime

Andreas Züttel, Liping Zhong, Thi Ha My Pham, Manhui Wei

Although Al-air batteries are expected to be the candidates for energy conversion systems in renewable energy market due to the higher energy density, richer reserves, and lighter mass of Al metal, the anode self-discharge is seen as a notorious issue that ...

ELSEVIER SCI LTD2023

Control of intermetallics in the interface in directed energy deposition of titanium on stainless steel 316L

Di Cui

Application of a single metal or alloy is often restricted by its properties from optimal combination of performance and cost. Therefore, there is a vast need of joining dissimilar metals for various applications in biomedical, aerospace, automobile and ma ...

EPFL2023

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Amer Physical Soc2023

Catalyst Aggregate Size Effect on the Mass Transport Properties of Non-Noble Metal Catalyst Layers for PEMFC Cathodes

Vasiliki Tileli, Robin Pierre Alain Girod, Michele Bozzetti

Non-noble metal catalysts (NNMCs) are regarded as a promising alternative to the costly Pt-based materials required to catalyze the oxygen reduction reaction (ORR) in proton exchange membrane fuel cell (PEMFC) cathodes. However, the large diversity of NNMC ...

ELECTROCHEMICAL SOC INC2023

Layered metals as polarized transparent conductors

Philip Johannes Walter Moll, Matthias Carsten Putzke, Chunyu Guo

The quest to improve transparent conductors balances two key goals: increasing electrical conductivity and increasing optical transparency. To improve both simultaneously is hindered by the physical limitation that good metals with high electrical conducti ...

Nature Portfolio2023

Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling

Sophia Haussener, Etienne Boutin, Shuo Liu, Evan Fair Johnson

Electrochemical conversion of CO2 to fuels and valuable products is one pathway to reduce CO2 emissions. Electrolyzers using gas diffusion electrodes (GDEs) show much higher current densities than aqueous phase electrolyzers, yet models for multi-physical ...

2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Manhui Wei, Andreas Züttel, Kangning Zhao, Liping Zhong, Thi Ha My Pham, Youngdon Ko

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Royal Society of Chemistry2023

Electronic Coupling of Metal-to-Insulator Transitions in Nickelate-Based Heterostructures

Duncan Thomas Lindsay Alexander, Bernat Mundet

In rare earth nickelates, the metal-to-insulator transition observed as a function of temperature can be described using an electronic and a structural order parameter. The electronic one is linked to the electronic disproportionation observed below the tr ...

WILEY2023