Related papers: Quantum-continuum simulation of underpotential dep…
Heat transfer through the interface between a metallic nanoparticle and an electrolyte solution, has great importance in a number of applications, ranging from nanoparticle-based cancer treatments to nanofluids and solar energy conversion…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher…
Trapped ions are among the most promising systems for practical quantum computing (QC). The basic requirements for universal QC have all been demonstrated with ions and quantum algorithms using few-ion-qubit systems have been implemented.…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
It is shown that surface conduction can stabilize electrodeposition in random, charged porous media at high rates, above the diffusion-limited current. After linear sweep voltammetry and impedance spectroscopy, copper electrodeposits are…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
We investigate shock-compressed copper in the warm dense matter regime by means of density functional theory molecular dynamics simulations. We use neural-network-driven interatomic potentials to increase the size of the simulation box and…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Many applications require charge neutralisation of isolated test bodies and this has been successfully done using photoelectric emission from surfaces which are electrically benign(gold) or superconducting (niobium). Gold surfaces nominally…
We report ground-state calculations and Monte Carlo simulations for a lattice-gas model of the underpotential deposition of copper on Au(111) in sulfate-containing electrolytes. In a potential range of approximately 100$\sim$150 mV, this…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
Nanoporous metals have emerged as promising functional architectures due to their tunable optical and electronic properties, high surface areas, and versatile use in real-life applications such as sensing, catalysis, and biomedicine. While…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
We examine an electric double layer containing an antagonistic salt in an aqueous mixture, where the cations are small and hydrophilic but the anions are large and hydrophobic. In this situation, a strong coupling arises between the charge…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…