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

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

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

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

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

Xu Xu, Kumar Varoon Agrawal, Lei Zhang, 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

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

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

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

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

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

Lei Zhang, Rui Xia, 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

Spinel Protective Coatings for Solid Oxide Cell (SOC) Interconnects (ICs)

Samaneh Daviran

Abstract The degradation of metal interconnects (ICs) in Solid Oxide Cells (SOCs) primarily results from chromium (Cr) oxide scale growth on stainless-steel substrates, causing ohmic loss and air-side electrode poisoning by Cr. This thesis addresses these ...

EPFL2024

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

Electrochemical Hydrophobic Tri-layer Interface Rendered Mechanically Graded Solid Electrolyte Interface for Stable Zinc Metal Anode

Lei Zhang, Kangning Zhao

The aqueous zinc-ion battery is promising as grid scale energy storage device, but hindered by the instable electrode/electrolyte interface. Herein, we report the lean-water ionic liquid electrolyte for aqueous zinc metal batteries. The lean-water ionic li ...

Wiley-VCH Verlag GmbH2024

Federated Reinforcement Learning for Electric Vehicles Charging Control on Distribution Networks

Wei Chen, Xin Liu, Ting Wang, Yuning Jiang

With the growing popularity of electric vehicles (EVs), maintaining power grid stability has become a significant challenge. To address this issue, EV charging control strategies have been developed to manage the switch between vehicle-to-grid (V2G) and gr ...

Ieee-Inst Electrical Electronics Engineers Inc2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

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

Kangning Zhao, Xu Zhang, Zequan Li

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

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

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

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

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

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

Jun Lu, Lei Zhang, Kangning Zhao, Xu Zhang

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