Related papers: Electron Transfer from Hydrogen Molecule to Au(111…
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from…
Electron injection from an adsorbed molecule to the substrate (heterogeneous electron transfer) is studied. One reaction coordinate is used to model this process. The surface phonons and/or the electron-hole pairs together with the internal…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
The 248nm and 193nm photodissociation of submonolayer quantities of CH$_3$Br and CH$_3$I adsorbed on thin layers of n-hexane indicate that the dissociation is caused by dissociative electron attachment from sub-vacuum level photoelectrons…
A new scenario of thermalization process of the adsorbate attached at solid surfaces is proposed. The scenario is based on existence of electric dipole layer in which the electron wavefunctions extend over the positive ions. Thus the strong…
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…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
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…
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…
We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.…
We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements H$_{\text{ad}}$ directly from first principles. For this we employ a projection of the Kohn-Sham Hamiltonian upon a diabatic…
The activation and dissociation of H2 molecules on Cu(001) surface is studied theoretically. The activation barrier for the dissociation of H2 on Cu(001) is determined by first-principles calculations to be ~ 0.59 eV in height. Electron…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces. It is found that the most energetically…
Charge-state transitions of a single Cu-phthalocyanine molecule adsorbed on an insulating layer of NaCl on Cu(111) are probed by means of alternate charging scanning tunneling microscopy. Real-space imaging of the electronic transitions…
Transition absorption of electromagnetic field energy by an electron passing through a boundary between two media with different dielectric permittivities is considered both classically and quantum mechanically. It is shown that transition…
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…
We investigate the process by which a water molecule diffuses on the surface of an Al(111) electrode under constant bias voltage by first-principles density functional theory. To understand the diffusion path of the water on the Al(111), we…
Electron-hole pair creation by an adsorbate incident on a metal surface is described using \textit{ab initio} methods. The approach starts with standard first principles electronic structure theory, and proceeds to combine classical,…