Publications associées à High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

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

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

Stability: a search for structure

Wouter Jongeneel

In this thesis we study stability from several viewpoints. After covering the practical importance, the rich history and the ever-growing list of manifestations of stability, we study the following. (i) (Statistical identification of stable dynamical syste ...

EPFL2024

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

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

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

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

Chen Huang, 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

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

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

Michele Ceriotti, Federico Grasselli

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

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

Mounir Driss Mensi, Yubo Zhao

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

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, Rolf Erni

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

Fast and Durable Lithium Storage Enabled by Tuning Entropy in Wadsley-Roth Phase Titanium Niobium Oxides

Yuehui Li, Rui Xia, Kangning Zhao, Liping Zhong

Wadsley-Roth phase titanium niobium oxides have received considerable interest as anodes for lithium ion batteries. However, the volume expansion and sluggish ion/electron transport kinetics retard its application in grid scale. Here, fast and durable lith ...

WILEY-V C H VERLAG GMBH2023

Learning Linearized Degradation of Health Indicators using Deep Koopman Operator Approach

Olga Fink, Sergei Garmaev

With the current trend of increasing complexity of industrial systems, the construction and monitoring of health indicators becomes even more challenging. Given that health indicators are commonly employed to predict the end of life, a crucial criterion fo ...

Research Publishing2023

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

Thi Ha My Pham, Andreas Züttel, Liping Zhong, 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

Predictive health assessment for lithium-ion batteries with probabilistic degradation prediction and accelerating aging detection

Florent Evariste Forest, Yunhong Che

Predictive health assessment is of vital importance for smarter battery management to ensure optimal and safe operations and thus make the most use of battery life. This paper proposes a general framework for battery aging prognostics in order to provide t ...

Elsevier Sci Ltd2023

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

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Ivano Eligio Castelli, Andrea Fedrigucci

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...

WILEY-V C H VERLAG GMBH2023

Uncertainty quantification in machine learning for engineering design and health prognostics: A tutorial

Olga Fink, Luca Biggio

On top of machine learning (ML) models, uncertainty quantification (UQ) functions as an essential layer of safety assurance that could lead to more principled decision making by enabling sound risk assessment and management. The safety and reliability impr ...

2023

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

Ageing-aware battery discharge prediction with deep learning

Olga Fink, Luca Biggio

Electrochemical batteries are ubiquitous devices in our society. When employed in mission-critical applications, the ability to precisely predict their end-of-discharge under highly variable operating conditions is of paramount importance in order to suppo ...

ELSEVIER SCI LTD2023

Solids that are also liquids: elastic tensors of superionic materials

Nicola Marzari, Giuliana Materzanini, Tommaso Chiarotti

Superionics are fascinating materials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at normal conditions. In addition to such scientific interest, su ...

NATURE PORTFOLIO2023