相关论文: $Ab$ $initio$ study of the adsorption and dissocia…
The adsorption and dissociation of H$_2$, O$_2$, and H$_2$O on Ni-Fe alloys with variable Fe:Ni ratio are studied by means of Density Functional Theory calculations. The alloy composition deeply influences the thermochemistry of the…
By performing first-principles molecular dynamics calculations, we systematically simulate the adsorption behavior of oxygen molecules on the clean and strained Pb(111) surfaces. The obtained molecular adsorption precursor state, and the…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
We reproduced the initial sticking probability of O$_{2}$/Al(111) by use of spin-polarized density functional theory and quantum dynamics calculations. We found a large activation barrier when the molecule is dissociatively adsorbed through…
Reducing the coefficient of boundary friction on steel surfaces is one of key technologies to improve the efficiency of machines such as automotive engines. It has been shown that the boundary friction on nanostructured steel surfaces in…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
The adsorption and dissociation of O$_{2}$ molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physi- and chemisorbed molecular…
Adsorption of ammonia at NH3/NH2/H covered GaN(0001) surface was analyzed using results of ab initio calculations. The whole configuration space of partially NH3/NH2/H covered GaN(0001) surface was divided into zones differently pinned…
Density-functional-theory calculations for the adsorption of molecular nitrogen on ruthenium surface are reported. It is found that nitrogen molecule is adsorbed while standing perpendicular to the triangular surface of ruthenium. The…
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 breaking of a chemical bond is fundamental in most chemical reactions. To understand chemical processes in heterogeneous catalysis or on-surface polymerization the study of bond dissociation in molecules adsorbed on crystalline surfaces…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
We systematically study the dissociation of H2 molecules on the {\beta}-Ga2O3 (100)B surface, with the influences of surface oxygen vacancy being considered. After introducing the surface oxygen vacancy, the nearest topmost O(I) atom…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
NO molecules adsorbed on a Pt(111) surface from dipping in an acidic nitrite solution are studied by near edge X-ray absorption fine structure spectroscopy (NEXAFS), X-ray photoelectron spectroscopy (XPS), low energy electron diffraction…