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

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Publications associées (32)

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

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

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

Ultralong 100 ns spin relaxation time in graphite at room temperature

László Forró, Bálint Náfrádi, Péter Szirmai, Bence Gábor Márkus

Graphite has been intensively studied, yet its electron spins dynamics remains an unresolved problem even 70 years after the first experiments. The central quantities, the longitudinal (T-1) and transverse (T-2) relaxation times were postulated to be equal ...

Nature Portfolio2023

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

A colloidal aqueous electrolyte modulated by oleic acid for durable zinc metal anode

Di Yang, Kangning Zhao, Xu Zhang

Continuous dendrites growth, as well as corrosion and side reactions of Zn metal anode seriously hinder the development of aqueous zinc ion batteries. To address these issues, oleic acid (OA) is dispersed into a 2 M ZnSO4 solution to form a novel colloidal ...

ELSEVIER SCIENCE SA2023

Pure Amorphous and Ultrathin Phosphate Layer with Superior Ionic Conduction for Zinc Anode Protection

Kangning Zhao

Fast and uniform ion transport within the solid electrolyte interphase (SEI) is considered a crucial factor for ensuring the long-term stability of metal electrodes. In this study, we present the fabrication of ultrathin artificial interphases consisting o ...

Amer Chemical Soc2023

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

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

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

How Acid Washing Nickel Foam Substrates Improves the Efficiency of the Alkaline Hydrogen Evolution Reaction

Jan Van Herle, Peter Hugh Middleton, Suhas Nuggehalli Sampathkumar, Thomas Benjamin Ferriday

Nickel foam substrates are frequently utilised as porous 3D substrates for renewable energy applications. The preparation of these substrates usually includes an acid-washing step, but the degree to which this step affects the final electrochemical perform ...

MDPI2023

Bayesian Optimization for Chemical Reactions

Philippe Schwaller, Bojana Rankovic, Jeff Guo

Reaction optimization is challenging and traditionally delegated to domain experts who iteratively pro-pose increasingly optimal experiments. Problematically, the reaction landscape is complex and often requires hundreds of experiments to reach convergence ...

Swiss Chemical Soc2023

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