相关论文: Quantum-continuum simulation of underpotential dep…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
Using ab initio methods, we examine the the charge distribution at the interface of alpha-alumina-supported Pt films, and we consider the influence of this interface on CO adsorption. We demonstrate that a combination of electrostatic…
We present a thermodynamic analysis of the driving forces for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, we analyze…
In this overview we provide a general introduction to metal-insulator transitions, with focus on specific mechanisms that can localize the electrons in absence of magnetic or charge ordering, and produce well defined quantum critical…
Electrokinetic in-situ recovery is an alternative to conventional mining, relying on the application of an electric potential to enhance the subsurface flow of ions. Understanding the pore-scale flow and ion transport under electric…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Cathodic protection (CP) was introduced two centuries ago and since has found widespread application in protecting structures such as pipelines, offshore installations, and bridges from corrosion. Despite its extensive use, the fundamental…
Hybrid quantum systems made of cold atoms near nanostructured surfaces are expected to open up new opportunities for the construction of quantum sensors and for quantum information. For the design of such tailored quantum systems the…
Motivated by experimental evidence for a mixed-valence state to occur in the neutralization of strontium ions on gold surfaces we analyze this type of charge-transferring atom-surface collision from a many-body theoretical point of view…
We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
We study phonon-mediated transitions between translational levels of an atom in a surface-induced potential. We present a general master equation governing the dynamics of the translational states of the atom. In the framework of the Debye…
A kinetic Monte Carlo (KMC) method is presented to simulate the electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM)…
We study the dynamics of phonon-mediated qubit-qubit interactions between trapped ions in the presence of an ultracold atomic gas. By deriving and solving a master equation to describe the combined system, we show that the presence of the…
The electrochemical oxidation of carbon monoxide adsorbed (COad) on platinum-on-carbon electrodes was studied via a methodology in which pre-adsorbed CO was partially oxidized by applying potentiostatic pulses for certain durations. The…
The morphological evolution of nanoporous gold is generally believed to be governed by surface diffusion. This work specifically explores the dependence of mass transport by surface diffusion on the curvature of a gold surface. The surface…
Transmission electron microscopy (TEM) study on morphological changes in gold nanostructures deposited on Si (100) upon annealing under different vacuum conditions has been reported. Au thin films of thickness ~2.0 nm were deposited under…
In this paper, we present a simple and robust numerical method able to predict, with high accuracy, the photo-thermal effects occurring for a gold nanoparticles arrangement under externally applied strain. The physical system is numerically…
Combined gold and silicon nano-system has spurred tremendous interest in the scientific community due to its application in different metal-semiconductor electronic devices and solar driven water splitting cells. Silicon, fabricated on gold…