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The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen based energy conversion. Recently, the frustrating performance in alkaline media raised debates on the relevant mechanism,…
Electrocatalytic CO$_2$RR is an interfacial process, involving a minimum of three phases at the contact point of gaseous CO$_2$ with the electrodic surface and the liquid electrolyte. As a consequence, surface chemistry at composite…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
A major challenge in electrochemistry is to decouple the reactive intermediates of a catalytic cycle to optimise their energies independently. During the oxygen evolution reaction (OER), such energy interdependence results from the need to…
This work highlights the potential of earth-abundant mixed-metal oxide catalysts for the acid-based oxygen evolution reaction. These catalysts offer numerous combinations of metal-centre compositions, which can enhance catalytic activity…
The use of proton exchange membrane (PEM) electrolyzers is the method of choice for the conversion of solar energy when frequently occurring changes of the current load are an issue. However, this technique requires electrolytes with low…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
Laterally nanostructured surfaces give rise to a new dimension of understanding and improving electrochemical reactions. In this study, we present a peculiar mechanism appearing at a metal/insulator interface, which can significantly…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Transition metal oxides are state-of-the-art materials for catalysing the oxygen evolution reaction (OER), whose slow kinetics currently limit the efficiency of water electrolysis. However, microscale physicochemical heterogeneity between…
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calculations of this are challenging. Here, we present…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
Electro-osmosis (EO) is a powerful tool to manipulate liquids in micro and nanofluidic systems. While EO has been studied extensively at liquid-solid interfaces, the case of liquid-vapor interfaces, found e.g. in foam films and bubbles,…
Nickel-iron layered double hydroxide (NiFe LDH) platelets with high morphological regularity and sub-micrometre lateral dimensions were synthesized using a homogeneous precipitation technique for highly efficient catalysis of the oxygen…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…