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Title: Hydrogen interactions with low-index surface orientations of tungsten

Abstract

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)more » 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.« less

Authors:
ORCiD logo [1];  [1];  [2];  [3];  [4]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1526969
DOE Contract Number:  
SC-0006661; AC02-05CH111231; AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 31; Journal Issue: 25; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English

Citation Formats

Bergstrom, Z. J., Li, C., Samolyuk, G. D., Uberuaga, B. P., and Wirth, B. D. Hydrogen interactions with low-index surface orientations of tungsten. United States: N. p., 2019. Web. doi:10.1088/1361-648x/ab0f6b.
Bergstrom, Z. J., Li, C., Samolyuk, G. D., Uberuaga, B. P., & Wirth, B. D. Hydrogen interactions with low-index surface orientations of tungsten. United States. doi:10.1088/1361-648x/ab0f6b.
Bergstrom, Z. J., Li, C., Samolyuk, G. D., Uberuaga, B. P., and Wirth, B. D. Wed . "Hydrogen interactions with low-index surface orientations of tungsten". United States. doi:10.1088/1361-648x/ab0f6b.
@article{osti_1526969,
title = {Hydrogen interactions with low-index surface orientations of tungsten},
author = {Bergstrom, Z. J. and Li, C. and Samolyuk, G. D. and Uberuaga, B. P. and Wirth, B. D.},
abstractNote = {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.},
doi = {10.1088/1361-648x/ab0f6b},
journal = {Journal of Physics. Condensed Matter},
issn = {0953-8984},
number = 25,
volume = 31,
place = {United States},
year = {2019},
month = {4}
}