A theoretical study of hydrogen adsorption and diffusion on a W(1 1 0) surface

Dynamics of H2 Eley-Rideal abstraction from W(110): Sensitivity to the representation of the molecule-surface potential

“…For parallel motion to the surface, the ZPE is 47 meV and 60 meV for the CRP respectively for the X and Y directions, and 55 meV for the FPLEPS on both directions. These values obtained with both PESs are in good agreement with theoretical 79,80 and experimental 81,82 values reported previously for H/W(110).…”

First-principles investigation of helium dissolution and clustering at a tungsten (1 1 0) surface

“…So far the theoretical work mainly focuses on the adsorption and migration of H on W surface [16,17], especially for lowMiller-index surfaces such as W(1 1 0) [18,19] and W(1 0 0) [19,20]. However, little has been done on the behaviors of He at the W surface from the first principles.…”

First-principles investigation of the orientation influenced He dissolution and diffusion behaviors on W surfaces

“…33 For the W(111) surface, He atoms dissolving would cause more signicant modication of the surface morphology and defect formation because the atoms on the surface are easier to reconstruct due to the larger interlayer relaxation and surface energy. [34][35][36][37] However, it is difficult for the atoms of the W(110) surface to displace and form surface defects with a smaller interlayer distance relaxation. [34][35][36][37] Vacancy formation energy, He formation energy, and He-He binding energy are related to He dissolution behavior, for which small formation energies and large binding energies result in He accumulating and bubbles forming on the surface.…”

“…[34][35][36][37] However, it is difficult for the atoms of the W(110) surface to displace and form surface defects with a smaller interlayer distance relaxation. [34][35][36][37] Vacancy formation energy, He formation energy, and He-He binding energy are related to He dissolution behavior, for which small formation energies and large binding energies result in He accumulating and bubbles forming on the surface. On the other hand, He diffusion behavior is determined by its diffusion barrier, and high barriers can hinder He moving away from the surface, thus leading to He accumulation.…”