Related papers: Quantum-continuum simulation of underpotential dep…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
This paper presents a study on the physical limitations for radio frequency absorption in gold nanoparticle suspensions. A canonical spherical geometry is considered consisting of a spherical suspension of colloidal gold nanoparticles…
Turning gold nanoparticles (AuNPs) into nanoscale heat sources via light irradiation has prompted significant research interest, particularly for biomedical applications over the past few decades. The AuNP's tunable photothermal effect,…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy…
Here we report chemical vapor deposition of graphene on gold surface at ambient pressure. We studied effects of the growth temperature, pressure and cooling process on the grown graphene layers. The Raman spectroscopy of the samples reveals…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
A complete kinetic modeling of an ionized gas in contact with a surface requires the knowledge of the electron desorption time and the electron sticking coefficient. We calculate the desorption time for phonon-mediated desorption of an…
The theory of statistical-mechanical lattice-gas modeling of adsorption is reviewed and shown to be applicable to a range of electrochemical problems dominated by effective, lateral adsorbate--adsorbate interactions. A general strategy for…
The results of a study that helps understand the mechanisms of adsorption of polyelectrolytes on particles, using numerical simulation methods, specifically the one known as dissipative particle dynamics are reported here. The adsorption of…
We investigate the metallic breakdown of a substrate on which highly conducting particles are adsorbed and desorbed with a probability that depends on the local electric field. We find that, by tuning the relative strength $q$ of this…
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from…
Additive microfabrication processes based on localized electroplating enable the one-step deposition of micro-scale metal structures with outstanding performance, e.g. high electrical conductivity and mechanical strength. They are therefore…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Solvation of gold nanoparticles passivated with end group functionalized alkylthiols, namely CH$_3$, NH$_2$ or COOH is studied in solvents of varying degrees of repulsion-dispersion and electrostatic interactions ranging from strongly polar…
We assess independently the impact of high-temperature substrate annealing and metal deposition conditions on the coherence of transmon qubits in the standard 2D circuit-QED architecture. We restrict our study to devices made with aluminum…
Continuously operating atom-light interfaces represent a key prerequisite for steady-state quantum sensors and efficient quantum processors. Here, we demonstrate continuous accumulation of sub-Doppler-cooled atoms in a shallow intracavity…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…