Publication

Coincidence imaging spectroscopy of extreme-ultraviolet photoionisation processes in molecules and clusters

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

Sophia Haussener

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 ...

Amer Chemical Soc2024

We present herein the design of a nano-electrospray ion source capable of reliable generation of large quantities of microsolvated ions. The source is based on a triple molecular skimmer scheme and can be quickly tuned to generate bare ions or their ionic ...

AIP Publishing2022

The adsorption behavior of beta-nicotinamide adenine dinucleotide (NADH) at the carbon/electrolyte interface has been studied using a combination of neutron reflectometry (NR) and solution depletion isotherms. Coupling the NR technique with an electrochemi ...

2022

How to polarise an interface with ions: the discrete Helmholtz model

Hubert Girault, Astrid Johana Olaya Avendano, Grégoire Clément Gschwend

The distribution of electrolytes in an electric field usually relies on theories based on the Poisson-Boltzmann formalism. These models predict that, in the case of a metallic electrode, ionic charges screen the electrode potential, leading to concentratio ...

ROYAL SOC CHEMISTRY2020

Many industrial processes are based on electrochemical reactions using engineered electrocatalysts. However, the current lack of theoretical knowledge obscures efforts to maximize catalysts' efficiency, and the optimization process is mostly empirical. To ...

EPFL2020

Establishing the atomic-scale structure of metal-oxide surfaces during electrochemical reactions is a key step to modeling this important class of electrocatalysts. Here, we demonstrate that the characteristic (root 2x root 2)R45 degrees surface reconstruc ...

WILEY-V C H VERLAG GMBH2020

Time-resolved formation of excited atomic and molecular states in XUV-induced nanoplasmas in ammonia clusters

Marcel Drabbels, Andrew Daniel Bonnar Clark

High intensity XUV radiation from a free-electron laser (FEL) was used to create a nanoplasma inside ammonia clusters with the intent of studying the resulting electron-ion interactions and their interplay with plasma evolution. In a plasma-like state, ele ...

ROYAL SOC CHEMISTRY2020

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann

We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

AMER INST PHYSICS2019

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The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H2Oads and OHads adsorbates are found to arrange in a hexagonal latt ...

2019

Standard ion transfer potential at the water|butyronitrile interface

Hubert Girault, Astrid Johana Olaya Avendano, Victor Costa Bassetto, Julieta Soledad Riva

Butyronitrile is an organic solvent stable enough to be used in photochemical reactions at liquid/liquid interfaces. However, it provides a rather short polarisation window making the analysis of ion transfer across the water|butyronitrile interface challe ...

2019