Phase field parameters for battery compounds from first-principles calculations

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (32)

Optimization and dynamic responses of an integrated fuel cell and battery system for an 800 kW ferry: A case study

Jan Van Herle, Martin Daniel Gay, Hossein Pourrahmani

The recent targets by different countries to stop the sales or registrations of internal combustion engines (ICE) have led to the further development of battery and fuel cell technologies to provide power for different applications. The main aim of this st ...

ELSEVIER2022

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

Kevin Rossi

Li-S batteries are a promising alternative to Li-ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li-polysulfide (LiPS) shuttling. Computational screening of L ...

WILEY2022

Enhanced rate performance of lithium-ion battery anodes using a cobalt-incorporated carbon conductive agent

Ming Yang, Xile Hu, Albert Claude Jean-Pierre Daubry

Lithium-ion batteries with enhanced rate performance are of crucial importance for practical applications. Extensive studies on the structural design and surface modification of electrode materials with the aim of improving the rate performance have been r ...

ROYAL SOC CHEMISTRY2022

Atomic doping & coating for Electrocatalysis & Li-ion batteries

Albert Claude Jean-Pierre Daubry

Molybdenum atomic-doping on bio-waste derived nitrogen-doped conductive carbon electrocatalyst was synthesized and investigated for the dinitrogen reduction to ammonia in alkaline media. The assessment of the catalytic activity was found to be non-trivial ...

EPFL2022

Elucidating the Rate-Limiting Processes in High-Temperature Sodium-Metal Chloride Batteries

Patrik Schmutz, Corsin Battaglia, Daniel Alexander Landmann

Sodium-metal chloride batteries are considered a sustainable and safe alternative to lithium-ion batteries for large-scale stationary electricity storage, but exhibit disadvantages in rate capability. Several studies identify metal-ion migration through th ...

WILEY2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Organic Rankine Cycle as the Waste Heat Recovery Unit of Solid Oxide Fuel Cell: A Novel System Design for the Electric Vehicle Charging Stations Using Batteries as a Backup/Storage Unit

Jan Van Herle, Hossein Pourrahmani, Chengzhang Xu

The novelty of this study is to suggest a novel design for electric vehicle charging stations using fuel cell technology. The proposed system benefits from the Organic Rankine Cycle (ORC) to utilize the exhaust energy of the Solid Oxide Fuel Cell (SOFC) st ...

MDPI2022

Roadmap on Machine learning in electronic structure

Michele Ceriotti, Andrea Grisafi, Max David Veit, Jigyasa Nigam

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

IOP Publishing Ltd2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

Two-Dimensional Organic-Inorganic Heterostructure as a Multifunctional Protective Layer for High Performance Zinc Metal Anode

Kangning Zhao, Xu Zhang

Dendrite growth and side reactions of Zn metal anodes remain unresolved obstacles for practical application of aqueous Zn ion batteries. Herein, a two-dimensional (2D) organic-inorganic heterostructure with controlled thickness was constructed as a protect ...

AMER CHEMICAL SOC2023

SnSb binary alloy induced heterogeneous nucleation within the confined nanospace: Toward dendrite-free, flexible and energy/power dense sodium metal batteries

Dou Du, Yujie Liu

Rechargeable sodium (Na) metal batteries (SMBs) provide an alternative energy-dense, low-cost energy storage system beyond prevailing Li-ion technologies. However, their practical deployment requires the performance evaluation of Na anodes on the device le ...

ELSEVIER2021

Towards reproducible lithium-ion battery cycling using liquid-phase transmission electron microscopy

Jing Hou

Electric vehicles (EVs) have gained widespread attention in recent years as the dominant strategy for curbing CO2 emissions through transport electrification. Lithium-ion batteries (LIBs) are currently the most suitable and almost exclusively employed ener ...

EPFL2021

Page 2 sur 2