Related papers: Gold and Methane: A Noble Combination for Delicate…
Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…
Transient absorption spectroscopy is routinely used to study the electron dynamics in plasmonic gold nanoparticles. Typically, the transient absorption bleach is analyzed as measure for the electron temperature. However, the implicitly…
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in…
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
Using density-functional theory (DFT), we investigate the selectivity of adsorption of CO2 over N2 and CH4 on planar-type B clusters, based on our previous finding of strong chemisorption of CO2 on the B10-13 planar and quasiplanar…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…
Chemically-reduced graphene-oxide-supported gold or iridium nanoparticles are considered here as active carriers for dispersed platinum with an ultimate goal of producing improved catalysts for electroreduction of oxygen in acid medium.…
The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of…
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Gold nanoparticles (GNPs) constitute a breakthrough in modern chemistry. The recent success in the synthesis and total structure determination of the precise-composition GNPs provides exciting opportunities for fundamental studies and…
Metal-organic skeleton materials have been widely used in catalysis with their porous structure and adsorption properties. Precious metal nanoparticles have good catalytic properties. If the noble metal nanoparticles are adsorbed on the…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
Adsorbed noble gas atoms donate (on the average) a fraction of an electronic charge to the substrate metal. The effect has been experimentally observed as an adsorptive change in the electronic work function. The connection between the…
Quantized conductance behavior of gold nano wires was studied under electrochemical potential control. We fabricated 1 nm long mono atomic wires in solution at room temperature. Electrochemical potential significantly affected the stability…