Dielectric Properties of Aqueous Electrolytes at the Nanoscale

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Force field for halide and alkali ions in water based on single-ion and ion-pair thermodynamic properties for a wide range of concentrations

Philip Robin Loche

A classical non-polarizable force field for the common halide (F-, Cl-, Br-, and I-) and alkali (Li+, Na+, K+, and Cs+) ions in SPC/E water is presented. This is an extension of the force field developed by Loche et al. for Na+, K+, Cl-, and Br- (JPCB 125, ...

AIP Publishing2024

Experimental and first-principles insights into an enhanced performance of Ru-doped copper phosphate electrocatalyst during oxygen evolution reaction

Mohammad Khaja Nazeeruddin

The OER involves a four-electron transfer and is a kinetically sluggish reaction that requires additional potential to drive. To enhance the electrochemical performance of the above-mentioned applications, highly efficient, corrosion-resistant, earth-abund ...

2024

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

2019

Nanoionics Phenomena and Devices with Oxide Thin Films

Mahmoud Hadad

The number of studies on solid state ionic thin films (Nanoionics) has increased dramatically over last decades due to their high potential in micro and nanoscale technologies. Micro solid oxide fuel cells (micro-SOFC), and resistive switching memories (Re ...

EPFL2017

Electrochemical promotion of Pt catalysts for gas phase reactions

Arnaud Jaccoud

The subject of this work is the study of the electrochemical promotion of catalysis (EPOC), also called non-Faradaic electrochemical modification of catalytic activity (NEMCA). In this phenomenon, application of small currents or potentials on catalysts in ...

EPFL2007