The stability and diffusion properties of foreign impurity atoms on the surface and in the bulk of vanadium: A first-principles study

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

“…At a distance of 0.761 Å from the surface, significant H bond fracture occurs, indicating that H 2 dissociation depends on the initial distance of H 2 from the surface. The bond length, dissociation energy, and vibration frequency of a single H 2 molecule were calculated as 0.752 Å, 4.511 eV, and 4262 cm −1 , respectively, differing only slightly from both theoretical (respectively 0.751 Å, 4.51 eV, and 4266 cm −1 ) and experimental (respectively 0.741 Å, 4.75 eV, and 4301 cm −1 ) values [25], [41]. Combining the adsorption energy of the H atom and H 2 molecule calculated above, the undissociated H 2 molecule is weakly physically adsorbed to the (1 0 0) surface, while the dissociated H atom is strongly chemically adsorbed.…”

“…In this study, we systematically studied the adsorption and diffusion properties of H atoms on the V surface by using first-principles methods. Specifically, all possible stable positions, diffusion energy barriers, and electronic properties of H atoms adsorbed on the V (1 0 0) surface were calculated [23], [24], [25], [26], [27], as well as the solution energy and diffusion energy barrier of H in bulk V. We also considered the calculation of adsorption structures from low coverage to high coverage. This work is of great significance for a comprehensive understanding of the mechanism by which H atoms interact with metal surfaces; it provides a theoretical basis for further research on V-based alloys for H 2 storage and H 2 separation and purification applications.…”

First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

“…The smallest d H-Surf (0.44 Å) belongs to the H1 site, indicating that there exists a very strong interaction between H atom and (100) surface. Similar results were obtained by Gong and co-authors [46].…”

Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study

“…Borodin et al [13] studied the diffusion behavior of impurities in yttrium and found that interstitial atoms isotropic diffusion in yttrium. Chen et al [14][15][16][17][18] studied the occupation and diffusion of C, N and O impurities in vanadium. It was found that the ductility of vanadium alloys decreased with the increase of O concentration, and the presence of O impurity would weaken the grain boundary and further intensify H embrittlement.…”