相关论文: Ion-specific Adsorption on Bare Gold (Au) Nanopart…
Hydrophobic polyelectrolytes have been predicted to adopt an unique pearl-necklace conformation in aqueous solvents. We present in this Letter an attempt to characterise quantitatively this conformation with a focus on $D_p$, the pearl…
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the…
We review our Al adsorption experiments on the tenfold-symmetry surface of the decagonal Al-Co-Ni quasicrystal and present computational simulations of adsorption on a structural model based on a fundamental Al-Co cluster with 20 \AA…
We report large negative electron affinity (NEA) on diamond (100) using magnesium adsorption on a previously oxygen-terminated surface. The measured NEA is up to $(-2.01\pm0.05)$ eV, the largest reported negative electron affinity to date.…
First-principles calculations reveal that the adsorption of representative first-row atoms with different electronegativity, such as lithium (Li), carbon (C) and fluorine (F), on zigzag single-walled boron nitride nanotubes (BNNTs) exhibits…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…
We studied solid solution effects on the mechanical properties of nanocrystalline (NC) $\mathrm{Pd}_{\mathrm{100-x}} \mathrm{Au}_{\mathrm{x}}$ alloys ($0 \leq \mathrm{x} < 50 \mathrm{at.\%}$) at the low end of the nanoscale. Concentration…
Uniform macroscopic samples of nanoporous metal with high deformability have so far been limited to precious metals such as Au, Pd and Pt. Here we propose nanoporous Copper-Nickel (npCN) as a nanoporous base metal that can be made with mm…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
We explore, using the recently developed efficient Monte Carlo simulation method, the interaction of an anionic polyelectrolyte solution with a like-charged dielectric surface. In addition to polyions, the solution also contains salt with…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
Understanding how the local environment of a single-atom catalyst affects stability and reactivity remains a significant challenge. We present an in-depth study of Cu1, Ag1, Au1, Ni1, Pd1, Pt1, Rh1, and Ir1 species on Fe3O4(001); a model…
A field theoretic variational approach is introduced to study ion penetration into water-filled cylindrical nanopores in equilibrium with a bulk reservoir. It is shown that (i) an ion located in a neutral pore undergoes two opposing…
The recent synthesis of Goldene, a 2D sheet of gold exfoliated from $Ti_3AuC_2$, offers high specific surface area (~260 $m^2g^{-1}$), roughly twice that of fine nanodots (~100 $m^2g^{-1}$), and unique electronic properties due to its dense…
Effect of ionic solute on a near-critical binary aqueous mixture confined between charged walls with different adsorption preferences is considered within a simple density functional theory. For the near-critical system containing small…
The work of this thesis comprises extensive Noncontact Atomic Force Microscopy (NC-AFM) characterization of clean metal-oxide (YSZ(100)/(111) and MgO(100)) and graphitic (HOPG) supports as templates for the novel, photochemically induced…
We review a new theoretical approach to the kinetics of surfactant adsorption at fluid-fluid interfaces. It yields a more complete description of the kinetics both in the aqueous solution and at the interface, deriving all equations from a…
The "metallic" temperature variation of the electrical resistivity of chemical nano gold-silver coatings with a silver content of 6.6 % at. up to 13.1 % at. determined in the temperature range 4.2-300 K. Features of low-temperature…
Water interactions with oxygen-deficient cerium dioxide (CeO$_2$) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how defects influence adsorption and reactivity remain elusive.…