Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …

Electrified interfaces are central for electrocatalysis, batteries, and molecular electronics.
Experimental characterization of these complex interfaces with atomic resolution is highly …

Electrode potential is the key factor for controlling electrocatalytic reactions at
electrochemical interfaces, and moreover, it is also known that the pH and solutes (eg …

Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …

Properties of solid-liquid interfaces are of immense importance for electrocatalytic and
electrochemical systems, but modeling such interfaces at the atomic level presents a serious …

Many key industrial processes, from electricity production, conversion, and storage to
electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

First-principles predictions play an important role in understanding chemistry at the
electrochemical interface. Electronic structure calculations are straightforward for vacuum …

In spite of the strong relevance of reactions in electrocatalysis, in particular for the
electrochemical energy conversion and storage, the number of theoretical studies …

The electrochemical interface, where the adsorption of reactants and electrocatalytic
reactions take place, has long been a focus of attention. Some of the important processes on …