Related papers: Gold and Methane: A Noble Combination for Delicate…
Atom controlled sub-nanometer MoS$_2$ pores have been recently fabricated. Oxidative environments are of particular interest for MoS$_2$ applications in electronics, sensing and energy storage. In this work we carried out first-principles…
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new light on the fascinating phase behavior of flexible…
Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure…
We study the plasmonic properties of coupled noble-metal nanochains in the case of different number of coupled chains and doping by different transition-metal (TM) atoms within the time-dependent density-functional theory (TDDFT) approach.…
The dehydrogenation reaction of methanol on metal supported MgO(100) films has been studied by employing periodic density functional calculations. As far as we know, the dehydrogenation of single methanol molecule over inert oxide…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…
Decomposition of methane using non-thermal plasmas is an attractive route for producing hydrogen-rich gases and valuable carbon nanomaterials. Understanding how plasma discharge modes influence methane decomposition in optimizing…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the metal/film interface to the Cu atom and investigated its…
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…
Absorption cross-section spectra for gold nanoparticles were calculated using fully quantum Stochastic Density Functional Theory and a classical Finite-Difference Time Domain (FDTD) Maxwell solver. Spectral shifts were monitored as a…
Nanoscale metallic inclusions (NMIs) are commonly observed within oxide scales formed during high-temperature oxidation, revealing the existence of chemical and electronic heterogeneity beyond conventional corrosion theories that assume…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, rVV10) or empirical…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
This paper reports the experimental, analytical, and numerical study of resistive-nanoindentation tests performed on gold samples (bulk and thin film). First, the relevant contributions to electrical contact resistance are discussed and…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
In this paper the influence of adsorbed hydrogen on the behavior of gold nanojunctions is investigated. It is found, that the hydrogen environment has a strong effect on the conductance of atomic-sized gold junctions, which is markedly…