Hydrogen interactions with low-index surface orientations of tungsten

Bergstrom, Z. J.; Li, C.; Samolyuk, G. D.; Uberuaga, B. P.; Wirth, B. D.

doi:10.1088/1361-648x/ab0f6b

Hydrogen interactions with low-index surface orientations of tungsten

Journal Article · Wed Apr 10 00:00:00 EDT 2019 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648x/ab0f6b· OSTI ID:1526969

^[1]; Li, C. ^[1]; Samolyuk, G. D. ^[2]; Uberuaga, B. P. ^[3]; Wirth, B. D. ^[4]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Here we report on density functional theory calculations that have been performed to systematically investigate the hydrogen-surface interaction as a function of surface orientation. The interactions that were analyzed include stable atomic adsorption sites, molecular hydrogen dissociation and absorption energies, migration pathways and barriers on tungsten surfaces, and the saturation coverage limits on the (1 1 1) surface. Stable hydrogen adsorption sites were found for all surfaces. For the reconstructed W(1 0 0), there are two primary adsorption sites: namely, the long-bridge and short-bridge sites. The threefold hollow site (3F) was found to be the most stable for W(1 1 0), while the bond-centered site between the first and second layer was found to be most stable for the W(1 1 1) surface. No bound adsorption sites for H₂ molecules were found for the W surfaces. Hydrogen (H) migration on both the (1 0 0) and (1 1 0) surfaces is found to have preferred pathways for 1D motion, whereas the smallest migration barrier for net migration of H on the W(1 1 1) surface leads to 2D migration. Although weaker H interactions are predicted for the W(1 1 1) surface compared to the (1 0 0) or (1 1 0) surfaces, we observe higher H surface concentrations of Θ = 4.0 at zero K, possibly due to the corrugated surface structure. These results provide insight into H adsorption, surface saturation coverage and migration mechanisms necessary to describe the evolution from the dilute limit to concentrated coverages of H.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: SC0006661; AC05-00OR22725; 89233218CNA000001

OSTI ID:: 1526969

Alternate ID(s):: OSTI ID: 23009062

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 25 Vol. 31; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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