Publications associées à High-throughput computational screening for solid-state Li-ion conductors

Publications associées (35)

Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI3

Cecilia Vona, Ursula Röthlisberger, Martin Peter Bircher, Mathias Dankl, Ariadni Boziki

Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs in which a wide-band-gap delta phase competes with the photoactive perovskite alpha form and the intrin ...

AMER CHEMICAL SOC2025

Teaching oxidation states to neural networks

Nicola Marzari

While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in materials with st ...

2025

Insights into the Overcharge-Induced Failure Mechanism of Lithium–Sulfur Batteries

Frank Nüesch, Mohammad Jafarpour, Shungui Deng

In the pursuit of durable lithium–sulfur (Li–S) batteries, considerable research has been devoted to extending cycle life by developing advanced cathode materials. However, there exists a common overcharging problem which leads to the disfunction of Li–S b ...

2025

Operando evidence on the chirality-enhanced oxygen evolution reaction in intrinsically chiral electrocatalysts

Magalí Alejandra Lingenfelder, Yunchang Liang

Electrolytic hydrogen is identified as a crucial component in the desired decarbonisation of the chemical industry, utilizing renewable energy to split water into hydrogen and oxygen. Water electrolysis still requires important scientific advances to impro ...

ROYAL SOC CHEMISTRY2025

A water-gating and zinc-sieving lignocellulose nanofiber separator for dendrite-free rechargeable aqueous zinc ion battery

Kangning Zhao

The sustainable development of rechargeable aqueous zinc-ion batteries (RZIBs) is severely limited by the uncontrolled zinc dendritic growth and side reactions on the anode. Herein, a lignocellulose nanofiber (LCNF) separator from waste palm with dual-func ...

ELSEVIER SCIENCE SA2023

Electrochemical devices and computer science: water/thermal management of proton exchange membrane fuel cells and electrolyzers in different scales

Hossein Pourrahmani

The current restrictions on the registration of combustion engines in different countries and the harmful impacts of fossil fuels on the environment and human health have motivated decision-makers to use batteries and/or fuel cells as alternatives for comb ...

EPFL2023

Flexible free-standing Fe-CoP-NAs/CC nanoarrays for high-performance full lithium-ion batteries

Kangning Zhao

In this study, a flexible, free-standing Fe -doped CoP nanoarrays electrode for superior lithium -ion storage has been successfully fabricated. The electrode combines the advantages of a Fe -doping and a flexible carbon cloth (CC) support, resulting in a h ...

Academic Press Inc Elsevier Science2024

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

Dynamic Behavior of Spatially Confined Sn Clusters and Its Application in Highly Efficient Sodium Storage with High Initial Coulombic Efficiency

Lei Zhang, Kumar Varoon Agrawal, Kangning Zhao

Advanced battery electrodes require a cautious design of microscale particles with built-in nanoscale features to exploit the advantages of both micro- and nano-particles relative to their performance attributes. Herein, the dynamic behavior of nanosized S ...

Wiley-V C H Verlag Gmbh2024

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Health Prediction for Lithium-Ion Batteries Under Unseen Working Conditions

Florent Evariste Forest, Yunhong Che

Battery health prediction is significant while challenging for intelligent battery management. This article proposes a general framework for both short-term and long-term predictions of battery health under unseen dynamic loading and temperature conditions ...

Ieee-Inst Electrical Electronics Engineers Inc2024

Electrolyte engineering via ether solvent fluorination for developing stable non-aqueous lithium metal batteries

Mounir Driss Mensi

Fluorination of solvents, useful for non-aqueous lithium-based batteries, improves the electrochemical stability but decreases the ionic conductivity. Here, the authors report a targeted functionalization of an ether solvent to balance the electrolyte ioni ...

Nature Portfolio2023

Robust Piperidinium-Enriched Polystyrene Ionomers for Anion Exchange Membrane Fuel Cells and Water Electrolyzers

Xile Hu, Fang Song, Nanjun Chen

Durable and efficient anion exchange polyelectrolytes (AEPs) are crucial for the long-term operation of cost-effective anion exchange membrane fuel cells (AEMFCs) and water electrolyzers (AEMWEs). Here, we present a new class of ?-amine-piperidinium-functi ...

AMER CHEMICAL SOC2023

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Fluoride-Rich, Organic-Inorganic Gradient Interphase Enabled by Sacrificial Solvation Shells for Reversible Zinc Metal Batteries

Lei Zhang, Kangning Zhao

Zinc metal batteries are strongly hindered by water corrosion, as solvated zinc ions would bring the active water molecules to the electrode/electrolyte interface constantly. Herein, we report a sacrificial solvation shell to repel active water molecules f ...

Amer Chemical Soc2023

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

A pre-fatigue training strategy to stabilize LiCoO2 at high voltage

Lei Zhang, Kangning Zhao

Layered cathodes are among the most promising cathodes for high-energy-density Li-ion batteries, yet hindered by the structural degradation from both bulk strain and surface oxygen loss at high voltage (above 4.5 V). Herein, we report a pre-fatigue trainin ...

Royal Soc Chemistry2024

Operando Electrochemical Liquid Cell Scanning Transmission Electron Microscopy Investigation of the Growth and Evolution of the Mosaic Solid Electrolyte Interphase for Lithium-Ion Batteries

Corsin Battaglia

The solid electrolyte interphase (SEI) is a key component of a lithium-ion battery forming during the first few dischage/charge cycles at the interface between the anode and the electrolyte. The SEI passivates the anode-electrolyte interface by inhibiting ...

Amer Chemical Soc2023