Related papers: Impact of Surface Charging on Catalytic Processes
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known causes for the loss in battery voltage and capacity over…
Mean-field theory and scaling arguments are presented to model polyelectrolyte adsorption from semi-dilute solutions onto charged surfaces. Using numerical solutions of the mean-field equations, we show that adsorption exists only for…
Experiments carried out at our laboratories have led to observing a new type of electrification, now called surface photocharging. For a consistent description, we are weighing carefully the experimental evidence against the common…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
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…
Photoreduction of CO$_2$ is an important alternative approach aimed to reduce the CO$_2$ atmospheric content which is responsible of the global warming. The development of an efficient photocatalyst can strongly improve the efficiency and…
In the study of colloidal, biological and electrochemical systems, it is customary to treat surfaces, macromolecules and electrodes as homogeneously charged. This simplified approach is proven successful in most cases, but fails to describe…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
The relationship between surfaces of constant charge density and triply-periodic minimal surfaces (TPMS) has been the subject of considerable speculation over many years. Zero-potential surfaces generated by an electrostatic field from a…
The contact value of the charge profile for nonsymmetrical electrolytes is presented as the sum of three contributions. One of them is the normal component of the Maxwell electrostatic stress tensor. The second one is the surface…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
The so-called negative electron compressibility refers to the lowering of the chemical potential of a metallic system when the carrier density increases. This effect has often been invoked in the past to explain the enhancement of the…
We report CO-induced lifting of the hexagonal surface reconstruction on Au (001). Using in-situ surface x-ray scattering, we determined a pressure-temperature phase diagram for the reconstruction and measured the dynamical evolution of the…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…