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

Wong, Chun-Shang; Whaley, Josh A.; Bergstrom, Z. J.; Wirth, Brian D.; Kolasinski, Robert D.

doi:10.1103/PhysRevB.100.245405

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 is consistentmore »« less

Authors:

^[1]; Whaley, Josh A. ^[1];

^[2]; Wirth, Brian D. ^[3]; Kolasinski, Robert D. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Dec 05 00:00:00 EST 2019

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); USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

OSTI Identifier:: 1581977

Report Number(s):: SAND-2019-14167J
Journal ID: ISSN 2469-9950; PRBMDO; 681648; TRN: US2102084

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.

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                    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.  https://doi.org/10.1103/PhysRevB.100.245405

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                    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.  https://doi.org/10.1103/PhysRevB.100.245405.  https://www.osti.gov/servlets/purl/1581977.

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@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         = {Thu Dec 05 00:00:00 EST 2019},

  month        = {Thu Dec 05 00:00:00 EST 2019}

}

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

Abstract

Citation Formats

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Binding States of Hydrogen on Tungsten journal, June 1971

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

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

Scanning tunneling microscopy journal, March 1983

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

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

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

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

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

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

Vibrational properties of the clean W(110) surface and of different hydrogen adsorbate phases studied by helium atom scattering journal, January 1992

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

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

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Photoelectron and Auger Spectroscopy journal, May 1976

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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

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

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

Hydrogen-storage materials for mobile applications
journal, November 2001

Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data
journal, February 2018

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

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Analysis of the interactions between He+ ions and transition metal surfaces using co-axial impact collision ion scattering spectroscopy
journal, January 2011

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

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

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

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

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

Vibrational properties of the clean W(110) surface and of different hydrogen adsorbate phases studied by helium atom scattering
journal, January 1992

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

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

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

Photoelectron and Auger Spectroscopy
journal, May 1976

Hydrogen-storage materials for mobile applications
book, October 2010

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

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

Scanning tunneling microscopy
journal, April 1985

Scanning tunneling microscopy
journal, January 2000