相关论文: Ion-specific Adsorption on Bare Gold (Au) Nanopart…
Metallic ion adsorption on surfactant aggregates were studied with Molecular dynamics simulations. Using ionic salts, such as lead sulfate (PbSO$_4$) and aluminum sulfate [Al$_2$(SO$_4$)$_3$], adsorption of lead and aluminum were…
We demonstrate that the driving forces for ion adsorption to the air-water interface for point charge models results from both cavitation and a term that is of the form of a negative electrochemical surface potential. We carefully…
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
Atomically thin boron nitride (BN) nanosheets have been found an excellent substrate for noble metal particles enabled surface enhanced Raman spectroscopy (SERS), thanks to their good adsorption of aromatic molecules, high thermal stability…
We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab-initio calculations within density-functional theory are performed on carbon deposited (100), (110), and…
In this paper we report an in situ electrochemical Sum-/Difference Frequency Generation (SFG/DFG) spectroscopy investigation of the adsorption of nitrile and CN -- from the ionic liquid 1-butyl-1-methyl-pyrrolidinium…
We present a general-purpose machine learning Gaussian approximation potential (GAP) for iron that is applicable to all bulk crystal structures found experimentally under diverse thermodynamic conditions, as well as surfaces and…
The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first three rows of the periodic table, together with selected…
Gold (Au) nanoparticles particularly nanorods are actively exploited as imaging probes because of their special nonblinking and nonbleaching absorption, scattering and emitting properties that arise from the excitation of surface plasmons.…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
Single molecule force spectroscopy of DNA strands adsorbed at surfaces is a powerful technique used in air or liquid environments to quantify their mechanical properties. Although the force responses are limited to unfolding events so far,…
Metal nanoparticle surfaces comprise of multiple planes with various atomic arrangements that interact with gases differently1,2. Identification of gas adsorption properties on all facets is an essential prerequisite for rational design of…
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…
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…
In this paper, the thermal and structural properties of Cu-Au (Copper-Gold) Janus nanoparticles with a diameter of 5 nm are investigated by using molecular dynamics (MD) simulations within the interactions defined by the many-body embedded…
The structure of a single alanine-based Ace-AEAAAKEAAAKA-Nme peptide in explicit aqueous electrolyte solutions (NaCl, KCl, NaI, and KF) at large salt concentrations (3-4 M) is investigated using 1 microsecond molecular dynamics (MD)…
An efficient source of hydrated electrons generated by visible light has the potential to have a major impact on solar homogeneous catalysis. Diamond has potentially a high capability of emitting hydrated electrons, but only using…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
The development of simple, versatile strategies for the synthesis of gold nanoparticles (AuNPs) on semiconducting transition metal dichalcogenides (TMDC) layers is of increasing scientific and technological interest in photocatalysis,…
We present a computational study for the equilibrium shape of gold nanoparticles. By linking extensive quantum-mechanical calculations, based on Density-Functional Theory (DFT) to Wulff construction, we predict equilibrium shapes that are…