Related papers: Density-functional study of oxygen adsorption on M…
We investigate the dissociation of O2 on Pb(111) surface using first-principles calculations. It is found that in a practical high-vacuum environment, the adsorption of molecular O2 takes place on clean Pb surfaces only at low temperatures…
The local adsorption geometries of the (2x2)-N and the (sqrt(3)x sqrt(3))R30^o -N phases on the Ru(0001) surface are determined by analyzing low-energy electron diffraction (LEED) intensity data. For both phases, nitrogen occupies the…
We report a first-principles calculation that models the effect of iron (Fe) atoms on the adsorption of a tungsten (W) atom on W(100) surfaces. The adsorption of a W atom on a clean W(100) surface is compared with that of a W atom on a…
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…
CO adsorption on an Au monatomic chain is studied within density functional theory in nanocontact geometries as a function of the contact stretching. We compare the bridge and atop adsorption sites of CO, finding that the bridge site is…
A simple perfect absorption structure is proposed to achieve the high efficiency light absorption of monolayer molybdenum disulfide (MoS 2 ) by the critical coupling mechanism of guided resonances. The results of numerical simulation and…
We have studied the adsorption of NO, and the coadsorption of N and O, on four physical and hypothetical systems: unstrained and strained Rh(100) surfaces and monolayers of Rh atoms on strained and unstrained MgO(100) surfaces. We find that…
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…
To enhance our understanding of oxidation in high-entropy alloys, the early stages of oxidation on the surface of Al10Nb15Ta5Ti30Zr40 were studied using density functional theory and thermodynamic modeling. Surface slabs were generated from…
Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on graphene basal plane with binding energy of 0.25 eV, and the physisorbed molecule can chemically react with…
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…
The desorption characteristics of molecules on interstellar dust grains are important for modelling the behaviour of molecules in icy mantles and, critically, in describing the solid-gas interface. In this study, a series of laboratory…
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
The evolution of titanyl-phthalocyanine (TiOPc) thin films on Ag(111) has been investigated using IRAS, SPA-LEED and STM. In the (sub)monolayer regime various phases are observed that can be assigned to a 2D gas, a commensurate and a…
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…