Electrosorption at metal surfaces from first principles

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Aqueous zinc-ion batteries have emerged as promising candidates for safe and cost-effective energy storage, yet their performance remains constrained by electrode stability and electrolyte composition. In this study, we investigate the electrochemical beha ...

A high-entropy liquid metal alloy (Ga-Fe-Zn-Sn-Bi-Ni) is developed to address the multi-step complexity of green ammonia electrosynthesis from nitrate. Guided by molecular dynamics, design of experiments, and density functional theory, this alloy exploits ...

Progress in physics understanding and theoretical model development of plasma transport and confinement (TC) in the ITPA TC Topical Group since the publication of the ITER Physics Basis (IPB) document (Doyle et al 2007 Nucl. Fusion 47 S18) was summarized f ...

In the field of electrochemical CO2 reduction, both continuum models and molecular dynamics (MD) models have been used to understand the electric double layer (EDL). MD often focuses on the region within a few nm of the electrode, while continuum models ca ...

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), ...

Silver is one of the most studied electrode materials for the electrochemical reduction of carbon dioxide into carbon monoxide, a product with many industrial applications. There is a growing number of reports in which silver is implemented in gas diffusio ...

In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

The Poisson-Nernst-Planck equations have been used to model species transport in electrochemical CO2 reduction, where the surface charge boundary condition accounts for the potential drop across the Stern layer. A direct comparison of the published models ...

The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet the screening behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of thermoelectric p ...

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...

The hydrogen evolution reaction is the most prominent parasitic reaction for aqueous battery chemistries. Although water-in-salt electrolytes show greatly enhanced electrochemical stability, increasing the voltage of aqueous batteries further by lowering t ...

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 ...

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 ...

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 ...

The membrane electrode assembly is the powerhouse of the anion exchange membrane water electrolyser (AEMWE), thereby placing a great importance on the associated preparation conditions. This paper investigated how annealing temperature and time impacted ac ...

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 ...

Molecular hydrogen adsorbed on graphene was investigated by analyzing rotational excitation spectra obtained with a gate-tunable scanning tunneling microscope (STM). Through the shift of the rotational excitation energy, the tunability of physisorbed H2 on ...

Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...

Investigating the electrical double layer (EDL) structure has been a long-standing challenge and has seen the emergence of several sophisticated techniques able to probe selectively the few molecular layers of a solid/water interface. While a qualitative e ...

Electrosorption at metal surfaces from first principles

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Electrolyte effects and stability of Zn/Li dual-ion batteries with water-in-salt electrolytes

Configuring a Liquid State High-entropy Metal Alloy Electrocatalyst

Transport and confinement physics Chapter 2 of the special issue: on the path to tokamak burning plasma operation

Contrasting Views of the Electric Double Layer in Electrochemical CO2 Reduction: Continuum Models vs Molecular Dynamics

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

Rate-Determining Step for Electrochemical Reduction of Carbon Dioxide into Carbon Monoxide at Silver Electrodes

Second harmonic scattering of nanoparticles: A journey into the electrical double layer

Surface Charge Boundary Condition Often Misused in CO2 Reduction Models

Effect of a temperature gradient on the screening properties of ionic fluids

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Microstructure - Electrochemical Surface Reactivity Relationship of Electrochemically Grown Manganese Oxides Films

Niobium oxide anode materials with suppressed activity toward hydrogen evolution reaction for aqueous batteries

Functionalized Å-scale Pores in Graphene for Carbon Capture

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

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

Raising the temperature on electrodes for anion exchange membrane electrolysis-activity and stability aspects

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

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

Electronic transport in graphene with out-of-plane disorder

Evolution of the electrical double layer with electrolyte concentration probed by second harmonic scattering