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Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
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…
We study the electrical double layer at the interface between a protein crystal and a salt solution or a dilute solution of protein, and estimate the double layer's contribution to the interfacial tension of this interface. This…
A metal oxide support and a catalytically active metal are the two main ingredients for complex catalysts used in heterogeneous catalysis. The gas environment can change the catalyst during the reaction, modifying its structural and…
We study the electronic properties of dual-gated electron-hole bilayers in which the two layers are separated by a perfectly opaque tunnel barrier. Combining an electrostatic and thermodynamic analysis with mean-field theory estimates of…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
We create a two-dimensional electron system (2DES) at the interface between EuO, a ferromagnetic insulator, and SrTiO3, a transparent non-magnetic insulator considered the bedrock of oxide-based electronics. This is achieved by a controlled…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…
In ion-exchange membrane processes, ions and water flow under the influence of gradients in hydrostatic pressure, ion chemical potential, and electrical potential (voltage), leading to solvent flow, ionic fluxes and ionic current. At the…
A model is constructed to describe the arbitrary deformation of a drop or vesicle that contains and is embedded in an electrolyte solution, where the deformation is caused by an applied electric field. The applied field produces an…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
Two factors contribute to the electrical capacitance between two electrodes: a classical contribution, stemming from the electric field, and a quantum contribution, governed by the Pauli exclusion principle, which increases the difficulty…
Double layers (DLs) have been observed in a plasma reactor composed of a source chamber attached to a larger expanding chamber. Positive ion beams generated across the DL were characterized in the low plasma potential region using retarding…
Two-dimensional electron systems (2DESs) in functional oxides are promising for applications, but their fabrication and use, essentially limited to SrTiO$_3$-based heterostructures, are hampered by the need of growing complex oxide…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…