The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study

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Modeling, design and economics of PEC devices

Photo-electrochemical (PEC) devices allow for converting solar energy into chemical energy and for the production of energetically dense solar fuels. Light absorption, charge separation and transport, electrochemical reactions, and ionic transport are requ ...

EPFL2024

Molecular imine cages with π-basic Au3(pyrazolate) faces

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Noga Eren

One tetrahedral and two trigonal prismatic cages with π-basic Au3(pyrazolate)3 faces were obtained by connection of pre-formed gold complexes via dynamic covalent imine chemistry. The parallel arrangement of the Au3(pyrazolate)3 complexes in the prismatic ...

2024

Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning

Berend Smit, Xiaoqi Zhang, Sauradeep Majumdar, Hyunsoo Park

The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the e ...

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

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

Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling

Sophia Haussener, Etienne Boutin, Shuo Liu, Evan Fair Johnson

Electrochemical conversion of CO2 to fuels and valuable products is one pathway to reduce CO2 emissions. Electrolyzers using gas diffusion electrodes (GDEs) show much higher current densities than aqueous phase electrolyzers, yet models for multi-physical ...

2023

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

Lei Zhang, Kangning Zhao, Jun Lu, 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

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

Andreas Züttel, Thi Ha My Pham, 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

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

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

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