skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on December 5, 2020

Title: Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering

Abstract

Low energy ion scattering (LEIS) and direct recoil spectroscopy (DRS) are among the few experimental techniques that allow for the direct detection of hydrogen on a surface. Here, the interpretation of LEIS and DRS measurements, however, is often made difficult by complexities that can arise from complicated scattering processes. Previously, these complexities were successfully navigated to identify the exact binding configurations of hydrogen on a few surfaces using a simple channeling model for the projectile ion along the surface. For the W(111) surface structure, this simple channeling model breaks down due to the large lateral atomic spacing on the surface and small interlayer spacing. Instead, our observed hydrogen recoil signal can only be explained by considering not just channeling along the surface but also scattering from subsurface atoms. Using this more complete model, together with molecular dynamics (MD) simulations, we determine that hydrogen adsorbs to the bond-centered site for the W(111)+H(ads) system. Additional MD simulations were performed to further constrain the adsorption site to a height h = 1.0 ± 0.1 Å and a position d BC = 1.6 ± 0.1 Å along the bond between neighbors in first and second layers. Our determination of the hydrogen adsorption site ismore » consistent with density functional theory simulation results in the literature.« less

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2];  [3];  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division
OSTI Identifier:
1581977
Report Number(s):
SAND-2019-14167J
Journal ID: ISSN 2469-9950; PRBMDO; 681648
Grant/Contract Number:  
AC04-94AL85000; NA0003525; SC0006661; AC02-05CH11231; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 24; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Wong, Chun-Shang, Whaley, Josh A., Bergstrom, Z. J., Wirth, Brian D., and Kolasinski, Robert D. Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.245405.
Wong, Chun-Shang, Whaley, Josh A., Bergstrom, Z. J., Wirth, Brian D., & Kolasinski, Robert D. Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering. United States. doi:10.1103/PhysRevB.100.245405.
Wong, Chun-Shang, Whaley, Josh A., Bergstrom, Z. J., Wirth, Brian D., and Kolasinski, Robert D. Thu . "Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering". United States. doi:10.1103/PhysRevB.100.245405.
@article{osti_1581977,
title = {Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering},
author = {Wong, Chun-Shang and Whaley, Josh A. and Bergstrom, Z. J. and Wirth, Brian D. and Kolasinski, Robert D.},
abstractNote = {Low energy ion scattering (LEIS) and direct recoil spectroscopy (DRS) are among the few experimental techniques that allow for the direct detection of hydrogen on a surface. Here, the interpretation of LEIS and DRS measurements, however, is often made difficult by complexities that can arise from complicated scattering processes. Previously, these complexities were successfully navigated to identify the exact binding configurations of hydrogen on a few surfaces using a simple channeling model for the projectile ion along the surface. For the W(111) surface structure, this simple channeling model breaks down due to the large lateral atomic spacing on the surface and small interlayer spacing. Instead, our observed hydrogen recoil signal can only be explained by considering not just channeling along the surface but also scattering from subsurface atoms. Using this more complete model, together with molecular dynamics (MD) simulations, we determine that hydrogen adsorbs to the bond-centered site for the W(111)+H(ads) system. Additional MD simulations were performed to further constrain the adsorption site to a height h = 1.0 ± 0.1 Å and a position dBC = 1.6 ± 0.1 Å along the bond between neighbors in first and second layers. Our determination of the hydrogen adsorption site is consistent with density functional theory simulation results in the literature.},
doi = {10.1103/PhysRevB.100.245405},
journal = {Physical Review B},
number = 24,
volume = 100,
place = {United States},
year = {2019},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 5, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Helium atom scattering spectroscopy of surface phonons: genesis and achievements
journal, January 1994


Kalypso: a software package for molecular dynamics simulation of atomic collisions at surfaces
journal, April 2005

  • Karolewski, M. A.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 230, Issue 1-4
  • DOI: 10.1016/j.nimb.2004.12.074

Real space mapping of the surface atomic environment via low energy scattering spectroscopy
journal, July 1997


Application of multi-angle scattering maps to stepped surfaces
journal, November 2018


Hydrogen bonding in polymer blends. 1. FTIR studies of urethane-ether blends
journal, January 1988

  • Coleman, Michael M.; Skrovanek, Daniel J.; Hu, Jiangbin
  • Macromolecules, Vol. 21, Issue 1
  • DOI: 10.1021/ma00179a014

Impact of combined hydrogen plasma and transient heat loads on the performance of tungsten as plasma facing material
journal, November 2015


Membrane separation technologies: their application to the fusion reactor fuel cycle
journal, April 1993


Sensitivity of pipelines with steel API X52 to hydrogen embrittlement
journal, December 2008


Hydrogen interactions with low-index surface orientations of tungsten
journal, April 2019

  • Bergstrom, Z. J.; Li, C.; Samolyuk, G. D.
  • Journal of Physics: Condensed Matter, Vol. 31, Issue 25
  • DOI: 10.1088/1361-648X/ab0f6b

Real-space ion scattering maps of the Mg(0001) surface
journal, February 2009


Research status and issues of tungsten plasma facing materials for ITER and beyond
journal, October 2014


Surface structure of unreconstructed W(001) from alternative leed techniques
journal, September 1980


Recoil energy distribution of hydrogen isotopes adsorbed on tungsten
journal, March 2005


Influence of high flux hydrogen-plasma exposure on the thermal shock induced crack formation in tungsten
journal, January 2012


Quantitative Surface Atomic Geometry and Two-Dimensional Surface Electron Distribution Analysis by a New Technique in Low-Energy Ion Scattering
journal, November 1981

  • Aono, Masakazu; Oshima, Chuhei; Zaima, Shigeaki
  • Japanese Journal of Applied Physics, Vol. 20, Issue 11
  • DOI: 10.1143/JJAP.20.L829

Tritium inventory in ITER plasma-facing materials and tritium removal procedures
journal, August 2008


Hydrogen-storage materials for mobile applications
journal, November 2001

  • Schlapbach, Louis; Züttel, Andreas
  • Nature, Vol. 414, Issue 6861
  • DOI: 10.1038/35104634

Adsorption of H2 on Ni(115): A helium diffraction study
journal, August 1986


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Further dynamical and experimental LEED results for a clean W<“001”-(1 × 1) surface structure determination
journal, November 1977


Binding States of Hydrogen on Tungsten
journal, June 1971

  • Tamm, P. W.; Schmidt, L. D.
  • The Journal of Chemical Physics, Vol. 54, Issue 11
  • DOI: 10.1063/1.1674753

Channeling of low-energy ions on hydrogen-covered single-crystal surfaces
journal, March 2012


Low-energy ion scattering at surfaces
journal, May 1993


The role of palladium in a hydrogen economy
journal, June 2011


Scanning tunneling microscopy
journal, March 1983


Multilayer-relaxation geometry and electronic structure of a W(111) surface
journal, October 1993


Hydrogen in tungsten as plasma-facing material
journal, December 2011


Hydrogen interactions with quasicrystalline Al–Pd–Mn surfaces
journal, February 2006


Storage of hydrogen in single-walled carbon nanotubes
journal, March 1997

  • Dillon, A. C.; Jones, K. M.; Bekkedahl, T. A.
  • Nature, Vol. 386, Issue 6623
  • DOI: 10.1038/386377a0

Methods for quantitative analysis in XPS and AES
journal, June 1989


Structural and electronic properties of the Ti/W(111) adsorption system
journal, August 2009


A simple representation for the angular dependence of scattered and recoil particle energies
journal, January 1988

  • Eckstein, W.; Bastasz, R.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 29, Issue 4
  • DOI: 10.1016/0168-583X(88)90467-3

Atomic beam diffraction from solid surfaces
journal, December 1998


Adatom Configurations of H(2×6) and H(2×1) on Ni(110) Analyzed Using He Diffraction
journal, September 1980


A helium atom scattering study of the H/NiAl(110) adsorption system
journal, July 2002

  • Farı́as, D.; Patting, M.; Rieder, K. H.
  • The Journal of Chemical Physics, Vol. 117, Issue 4
  • DOI: 10.1063/1.1486216

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


The determination of shadow cone dimensions for 0.5–5 keV Ar, Kr and Xe projectiles
journal, February 1993

  • Tan Hean Seng, ; Karolewski, M. A.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 73, Issue 2
  • DOI: 10.1016/0168-583X(93)95731-J

The chemisorption of hydrogen on a (110) iron crystal studied by vibrational spectroscopy (EELS)
journal, December 1981


Blister formation on tungsten surface under low energy and high flux hydrogen plasma irradiation in NAGDIS-I
journal, March 2003


Hydrogen isotope retention and recycling in fusion reactor plasma-facing components
journal, February 2002


Investigation of hydrogen covered crystalline surfaces by low-energy ion-scattering and recoiling spectroscopy
journal, September 1997


Computer simulation of atomic-displacement cascades in solids in the binary-collision approximation
journal, June 1974


The coverage-dependent ordering of chemisorbed hydrogen on the (110) surface of nickel
journal, December 1985


Low-energy He + scattering from deuterium adsorbed on Pd(110)
journal, July 1989


Location of hydrogen adsorbed on palladium (111) studied by low-energy electron diffraction
journal, July 1989


Determination of the surface Debye temperature of Mo(112) using valence band photoemission
journal, August 1996