Publications associées à Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals

Publications associées (11)

Artificial Intelligence for Advanced Functional Materials: Exploring Current and Future Directions

This perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicin ...

IOP Publishing Ltd2025

Transition-Metal-Containing Bifunctional Catalysts: Design and Catalytic Applications

Lioubov Kiwi

MDPI2024

Nanoscale size affects in $α$-FAPbI$_3$ evinced large-scale ab initio simulations

Ursula Röthlisberger, Virginia Carnevali, Nikolaos Lempesis, Vladislav Slama, Lorenzo Agosta, Andrea Vezzosi

Formamidinium-lead-iodide (FAPbI3) has established itself as the state of the art for high solar-energy conversion efficiency in perovskite-based solar cells. FAPbI3 has a rich phase diagram, and it has been noted that long-range correlation between organi ...

Zenodo2024

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

Nanoscale engineering of solid-state materials for boosting hydrogen storage

Andreas Züttel, Yudong Xue, Yunting Wang

The development of novel materials capable of securely storing hydrogen at high volumetric and gravimetric densities is a requirement for the wide-scale usage of hydrogen as an energy carrier. In recent years, great efforts via nanoscale tuning and designi ...

Royal Society of Chemistry2023

High voltage and superior cyclability of indium hexacyanoferrate cathodes for aqueous Na-ion batteries enabled by superconcentrated NaClO4 electrolytes

Yunchang Liang

Transition metal hexacyanometallates, so-called Prussian Blue Analogs (PBAs), have received massive attention as aqueous Na-ion battery electrode materials for large-scale energy storage systems not only due to their simple and low-cost synthesis procedure ...

Royal Soc Chemistry2022

Selective Borohydride Oxidation Reaction on Nickel Catalyst with Anion and Cation Exchange Ionomer for High-Performance Direct Borohydride Fuel Cells

Andreas Züttel, Loris Giovanni Lombardo, Heena Yang, Thi Ha My Pham, Mo Li, Youngdon Ko

Direct borohydride fuel cells (DBFCs) operate with liquid H2O2 and a high-energy-density NaBH4 solution. A facile, direct synthesis method using a non-noble nickel catalyst for the DBFC anode is shown. The complex anode reaction with an anion-exchange iono ...

WILEY-V C H VERLAG GMBH2022

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

Laia Castilla Amorós

The need for efficient and selective catalysts, capable of driving important conversions to build a more sustainable society, encourages the development of synthetic approaches towards new nanomaterials. Cu-based bimetallic nanoparticles (NPs) promise to f ...

EPFL2022

Electronic synergy to boost the performance of NiCoP-NWs@FeCoP-NSs anodes for flexible lithium-ion batteries

Kangning Zhao

Research and development of flexible lithium-ion batteries (LIBs) with high energy density and long cycle life for portable and wearable electronic devices has been a cutting-edge effort in recent years. In this paper, a novel flexible self-standing anode ...

ROYAL SOC CHEMISTRY2022

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Yi Tseng

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

EPFL2021

Rotated domains in selective area epitaxy grown Zn3P2: formation mechanism and functionality

Anna Fontcuberta i Morral, Jean-Baptiste Leran, Simon Robert Escobar Steinvall, Mahdi Zamani, Elias Zsolt Stutz, Rajrupa Paul

Zinc phosphide (Zn3P2) is an ideal absorber candidate for solar cells thanks to its direct bandgap, earth-abundance, and optoelectronic characteristics, albeit it has been insufficiently investigated due to limitations in the fabrication of high-quality ma ...

ROYAL SOC CHEMISTRY2021