Publications associées à Accelerating the theoretical study of Li-polysulfide adsorption on single-atom catalysts via machine learning approaches

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

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

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

Tuning Pore Size in Graphene in the Angstrom Regime for Highly Selective Ion-Ion Separation

Kumar Varoon Agrawal, Luis Francisco Villalobos Vazquez de la Parra, Heng-Yu Chi, Wan-Chi Lee, Shaoxian Li, Kuang-Jung Hsu, Kangning Zhao, Yuyang Zhang

Zero-dimensional pores spanning only a few angstroms in size in two-dimensional materials such as graphene are some of the most promising systems for designing ion-ion selective membranes. However, the key challenge in the field is that so far a crack-free ...

Amer Chemical Soc2024

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

Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice

Kumar Varoon Agrawal, Shaoxian Li

Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

Pergamon-Elsevier Science Ltd2024

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

Electrochemical-repaired porous graphene membranes for precise ion-ion separation

Kumar Varoon Agrawal, Heng-Yu Chi, Kuang-Jung Hsu, Kangning Zhao, Shuqing Song, Zongyao Zhou

The preparation of atom-thick porous lattice hosting & Aring;-scale pores is attractive to achieve a large ion-ion selectivity in combination with a large ion flux. Graphene film is an ideal selective layer for this if high-precision pores can be incorpora ...

Nature Portfolio2024

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Mohammad Khaja Nazeeruddin

Herein, machine learning (ML) models using multiple linear regression (MLR), support vector regression (SVR), random forest (RF) and artificial neural network (ANN) are developed and compared to predict the output features viz. specific capacitance (Csp), ...

Elsevier Science Sa2024

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

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

Functionalized Å-scale Pores in Graphene for Carbon Capture

Kuang-Jung Hsu

Single-layer graphene, hosting a high density of functionalized molecular-sieving atom-thick pores, is considered to be an excellent material for gas separation membranes. These functionalized atom-thick pores enable the shortest transport pathway across t ...

EPFL2024

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

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

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

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

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

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

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

Shaoxian Li

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

EPFL2023