相关论文: Effect of hydrogen on the atomic structure of Pd(0…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
In this study used is an approach based on measurements of the total energy distribution (TED) of field emitted electrons in order to examine the properties of Pd (133) from the aspect of both hydrogen adsorption and surface hydrides…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
The effects of hydrogen (H2) and deuterium (D2) absorption were studied in two Co/Pd multilayers with perpendicular magnetic anisotropy (PMA) using polarized neutron reflectivity (PNR). PNR was measured in an external magnetic field H…
Hydrogen holds great promise as a cleaner alternative to fossil fuels, but its efficient and affordable storage remains a significant challenge. Bimetallic systems, such as Pd-Ni, present a promising option for storing hydrogen. In this…
Using helium-3 atom scattering, we have studied the adsorption kinetics, the structure and the diffusional dynamics of atomic hydrogen on the surface of a graphene monolayer on Ni(111). Diffraction measurements reveal a 4$^\circ$ rotated…
Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.
By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
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 activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
First-principles calculations are performed to study the adsorption and dehydrogenation of ethylene on PdAu(001) bimetallic surfaces. The activation energies for C-H bond breaking of ethylene strongly depend on the ensemble effect.…
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…
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…
Ni/Cu(001) is known as a unique system showing the spin-reorientation transition from an in-plane to out-of-plane magnetization direction when the Ni-overlayer thickness is increased. We investigate different relaxed multilayer structures…
We summarize and discuss some of the available experimental and theoretical data important for understanding the role played by subsurface sites in dissociative chemisorption calculations for the H$_2$/Pd(111) system. Then we use a…
Reactions on surfaces play an important role in many technological applications. Since these processes are often rather complex, one tries to understand single steps of these complicated reactions by investigating simpler system. In…