Related papers: Quantum-continuum simulation of underpotential dep…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
We study the underpotential deposition of Cu on single-crystal Au(111) electrodes in sulfate-containing electrolytes by a combination of computational statistical-mechanics based lattice-gas modeling and experiments. The experimental…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…
Laboratory and numerical corrosion experiments impose an electric potential on the metal surface, differing from natural corrosion conditions, where corrosion typically occurs in the absence of external current sources. In this work, we…
The effect of the deposition of kinetic energy and neutralization energy of slow highly charged xenon ions on the process of the nanostructures creation at the surface of gold nanolayers is investigated. The nanolayers of thickness of 100…
Electric noise from metallic surfaces is a major obstacle towards quantum applications with trapped ions due to motional heating of the ions. Here, we discuss how the same noise source can also lead to pure dephasing of motional quantum…
The deposition of a metal on a foreign substrate is studied by means of grand canonical Monte Carlo simulations and a lattice-gas model with pair potential interactions between nearest neighbors. The influence of temperature and surface…
A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been…
Sodium-ion batteries exhibit significant promise as a viable alternative to current lithium-ion technologies owing to their sustainability, low cost per energy density, reliability, and safety. Despite recent advancements in cathode…
We develope a theory of a fundamental effect of the interaction-induced decoherence of the electron wave function in a disordered metal. With the aid of the Keldysh technique and the path integral formalism we derive a formally exact…
Atomic interface engineering (AIE) is critical for advancing technologies in energy storage, catalysis, and microelectronics. In anode-less lithium metal batteries (ALLMBs), AIE is essential for controlling interfacial chemistry governing…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
The surface potential and the efficiency of interfacial charge transfer are extremely important for designing future semiconductor devices based on the emerging two-dimensional (2D) phosphorene. Here, we directly measured the strongly…
Extreme near-field heat transfer between metallic surfaces is a subject of debate as the state-of-the-art theory and experiments are in disagreement on the energy carriers driving heat transport. In an effort to elucidate the physics of…
Droplet-confined electrodeposition enables a precise deposition of three dimensional, nanoscopic and high purity metal structures. It aspires to fabricate intricate microelectronic devices, metamaterials, plasmonic structures and…
Electrodeposition of tantalum coating was performed from an ionic liquid, BMP[Tf2N], in the presence of dissolved anhydrous TaF5 and LiF. Superficial X-ray photoelectron spectroscopy supplemented by an argon ion etching and depth profiling…