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

Journal Article · 05 December 2019 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.100.245405 · OSTI ID:1581977

^[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)

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 consistent with density functional theory simulation results in the literature.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: 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

Grant/Contract Number:: AC04-94AL85000; NA0003525; SC0006661; AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1581977

Report Number(s):: SAND-2019-14167J; PRBMDO; 681648; TRN: US2102084

Journal Information:: Physical Review B, Vol. 100, Issue 24; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

References (57)

Helium atom scattering spectroscopy of surface phonons: genesis and achievements Benedek, Giorgio; Toennies, J. Peter Surface Science, Vol. 299-300 https://doi.org/10.1016/0039-6028(94)90683-1	journal	January 1994
Kalypso: a software package for molecular dynamics simulation of atomic collisions at surfaces Karolewski, M. A. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 230, Issue 1-4 https://doi.org/10.1016/j.nimb.2004.12.074	journal	April 2005
Real space mapping of the surface atomic environment via low energy scattering spectroscopy Agostino, R. G.; Aebi, P.; Osterwalder, J. Surface Science, Vol. 384, Issue 1-3 https://doi.org/10.1016/S0039-6028(97)00131-3	journal	July 1997
Application of multi-angle scattering maps to stepped surfaces Kolasinski, Robert D.; Whaley, Josh A.; Ward, Donald K. Surface Science, Vol. 677 https://doi.org/10.1016/j.susc.2018.07.007	journal	November 2018
Hydrogen bonding in polymer blends. 1. FTIR studies of urethane-ether blends Coleman, Michael M.; Skrovanek, Daniel J.; Hu, Jiangbin Macromolecules, Vol. 21, Issue 1 https://doi.org/10.1021/ma00179a014	journal	January 1988
Impact of combined hydrogen plasma and transient heat loads on the performance of tungsten as plasma facing material Wirtz, M.; Bardin, S.; Huber, A. Nuclear Fusion, Vol. 55, Issue 12 https://doi.org/10.1088/0029-5515/55/12/123017	journal	November 2015
Membrane separation technologies: their application to the fusion reactor fuel cycle Violante, V.; Basile, A.; Drioli, E. Fusion Engineering and Design, Vol. 22, Issue 3 https://doi.org/10.1016/0920-3796(93)90120-7	journal	April 1993
Sensitivity of pipelines with steel API X52 to hydrogen embrittlement Capelle, J.; Gilgert, J.; Dmytrakh, I. International Journal of Hydrogen Energy, Vol. 33, Issue 24 https://doi.org/10.1016/j.ijhydene.2008.09.020	journal	December 2008
Hydrogen interactions with low-index surface orientations of tungsten Bergstrom, Z. J.; Li, C.; Samolyuk, G. D. Journal of Physics: Condensed Matter, Vol. 31, Issue 25 https://doi.org/10.1088/1361-648X/ab0f6b	journal	April 2019
Real-space ion scattering maps of the Mg(0001) surface Kolasinski, Robert D.; Whaley, Josh A.; Bastasz, Robert Physical Review B, Vol. 79, Issue 7 https://doi.org/10.1103/PhysRevB.79.075416	journal	February 2009
Research status and issues of tungsten plasma facing materials for ITER and beyond Ueda, Y.; Coenen, J. W.; De Temmerman, G. Fusion Engineering and Design, Vol. 89, Issue 7-8 https://doi.org/10.1016/j.fusengdes.2014.02.078	journal	October 2014
Surface structure of unreconstructed W(001) from alternative leed techniques Clarke, L. J.; De La Garza, L. Morales Surface Science, Vol. 99, Issue 2 https://doi.org/10.1016/0039-6028(80)90403-3	journal	September 1980
Recoil energy distribution of hydrogen isotopes adsorbed on tungsten Bastasz, R.; Whaley, J. A. Journal of Nuclear Materials, Vol. 337-339 https://doi.org/10.1016/j.jnucmat.2004.10.129	journal	March 2005
Influence of high flux hydrogen-plasma exposure on the thermal shock induced crack formation in tungsten Wirtz, M.; Linke, J.; Pintsuk, G. Journal of Nuclear Materials, Vol. 420, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.09.035	journal	January 2012
Quantitative Surface Atomic Geometry and Two-Dimensional Surface Electron Distribution Analysis by a New Technique in Low-Energy Ion Scattering Aono, Masakazu; Oshima, Chuhei; Zaima, Shigeaki Japanese Journal of Applied Physics, Vol. 20, Issue 11 https://doi.org/10.1143/JJAP.20.L829	journal	November 1981
Tritium inventory in ITER plasma-facing materials and tritium removal procedures Roth, Joachim; Tsitrone, Emmanuelle; Loarer, Thierry Plasma Physics and Controlled Fusion, Vol. 50, Issue 10 https://doi.org/10.1088/0741-3335/50/10/103001	journal	August 2008
Hydrogen-storage materials for mobile applications Schlapbach, Louis; Züttel, Andreas Nature, Vol. 414, Issue 6861 https://doi.org/10.1038/35104634	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 Piazza, Z. A.; Ajmalghan, M.; Ferro, Y. Acta Materialia, Vol. 145 https://doi.org/10.1016/j.actamat.2017.12.029	journal	February 2018
Adsorption of H2 on Ni(115): A helium diffraction study Kaufman, Donald S.; Allen, Lynn R.; Conrad, Edward H. Surface Science, Vol. 173, Issue 2-3 https://doi.org/10.1016/0039-6028(86)90207-4	journal	August 1986
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Analysis of the interactions between He+ ions and transition metal surfaces using co-axial impact collision ion scattering spectroscopy Walker, M.; Brown, M. G.; Draxler, M. Surface Science, Vol. 605, Issue 1-2 https://doi.org/10.1016/j.susc.2010.10.007	journal	January 2011
Further dynamical and experimental LEED results for a clean W<“001”-(1 × 1) surface structure determination Debe, M. K.; King, David A.; Marsh, F. S. Surface Science, Vol. 68 https://doi.org/10.1016/0039-6028(77)90235-7	journal	November 1977
Binding States of Hydrogen on Tungsten Tamm, P. W.; Schmidt, L. D. The Journal of Chemical Physics, Vol. 54, Issue 11 https://doi.org/10.1063/1.1674753	journal	June 1971
Channeling of low-energy ions on hydrogen-covered single-crystal surfaces Kolasinski, Robert D.; Bartelt, Norman C.; Whaley, Josh A. Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115422	journal	March 2012
Low-energy ion scattering at surfaces Niehus, Horst; Heiland, Werner; Taglauer, Edmund Surface Science Reports, Vol. 17, Issue 4-5 https://doi.org/10.1016/0167-5729(93)90024-J	journal	May 1993
The role of palladium in a hydrogen economy Adams, Brian D.; Chen, Aicheng Materials Today, Vol. 14, Issue 6 https://doi.org/10.1016/S1369-7021(11)70143-2	journal	June 2011
Scanning tunneling microscopy Binnig, G.; Rohrer, H. Surface Science, Vol. 126, Issue 1-3 https://doi.org/10.1016/0039-6028(83)90716-1	journal	March 1983
Multilayer-relaxation geometry and electronic structure of a W(111) surface Holzwarth, N. A. W.; Chervenak, J. A.; Kimmer, C. J. Physical Review B, Vol. 48, Issue 16 https://doi.org/10.1103/PhysRevB.48.12136	journal	October 1993
Hydrogen in tungsten as plasma-facing material Roth, Joachim; Schmid, Klaus Physica Scripta, Vol. T145 https://doi.org/10.1088/0031-8949/2011/T145/014031	journal	December 2011
Hydrogen interactions with quasicrystalline Al–Pd–Mn surfaces Bastasz, R.; Whaley, J. A.; Lograsso, T. A. Philosophical Magazine, Vol. 86, Issue 6-8 https://doi.org/10.1080/14786430500306543	journal	February 2006
Storage of hydrogen in single-walled carbon nanotubes Dillon, A. C.; Jones, K. M.; Bekkedahl, T. A. Nature, Vol. 386, Issue 6623 https://doi.org/10.1038/386377a0	journal	March 1997
Methods for quantitative analysis in XPS and AES Grant, J. T. Surface and Interface Analysis, Vol. 14, Issue 6-7 https://doi.org/10.1002/sia.740140602	journal	June 1989
Structural and electronic properties of the Ti/W(111) adsorption system Ha¸dzel, P.; Jurczyszyn, L.; Kucharczyk, R. Surface Science, Vol. 603, Issue 16 https://doi.org/10.1016/j.susc.2009.06.002	journal	August 2009
A simple representation for the angular dependence of scattered and recoil particle energies Eckstein, W.; Bastasz, R. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 29, Issue 4 https://doi.org/10.1016/0168-583X(88)90467-3	journal	January 1988
Atomic beam diffraction from solid surfaces Farias, Daniel; Rieder, Karl-Heinz Reports on Progress in Physics, Vol. 61, Issue 12 https://doi.org/10.1088/0034-4885/61/12/001	journal	December 1998
Adatom Configurations of H(2×6) and H(2×1) on Ni(110) Analyzed Using He Diffraction Rieder, K. H.; Engel, T. Physical Review Letters, Vol. 45, Issue 10 https://doi.org/10.1103/PhysRevLett.45.824	journal	September 1980
A helium atom scattering study of the H/NiAl(110) adsorption system Farı́as, D.; Patting, M.; Rieder, K. H. The Journal of Chemical Physics, Vol. 117, Issue 4 https://doi.org/10.1063/1.1486216	journal	July 2002
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Vibrational properties of the clean W(110) surface and of different hydrogen adsorbate phases studied by helium atom scattering Hulpke, E.; Lüdecke, J. Surface Science, Vol. 272, Issue 1-3 https://doi.org/10.1016/0039-6028(92)91452-H	journal	January 1992
The determination of shadow cone dimensions for 0.5–5 keV Ar, Kr and Xe projectiles Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 73, Issue 2 https://doi.org/10.1016/0168-583X(93)95731-J	journal	February 1993
The chemisorption of hydrogen on a (110) iron crystal studied by vibrational spectroscopy (EELS) Baró, A. M.; Erley, W. Surface Science, Vol. 112, Issue 1-2 https://doi.org/10.1016/0039-6028(81)90324-1	journal	December 1981
Blister formation on tungsten surface under low energy and high flux hydrogen plasma irradiation in NAGDIS-I Ye, M. Y.; Kanehara, H.; Fukuta, S. Journal of Nuclear Materials, Vol. 313-316 https://doi.org/10.1016/S0022-3115(02)01349-1	journal	March 2003
Hydrogen isotope retention and recycling in fusion reactor plasma-facing components Causey, Rion A. Journal of Nuclear Materials, Vol. 300, Issue 2-3 https://doi.org/10.1016/S0022-3115(01)00732-2	journal	February 2002
Investigation of hydrogen covered crystalline surfaces by low-energy ion-scattering and recoiling spectroscopy Grizzi, O.; Gayone, J. E.; Gómez, G. R. Journal of Nuclear Materials, Vol. 248 https://doi.org/10.1016/S0022-3115(97)00138-4	journal	September 1997
Low-Energy Electron Diffraction Van Hove, Michel A.; Weinberg, William H.; Chan, Chi-Ming Springer Series in Surface Sciences https://doi.org/10.1007/978-3-642-82721-1	book	January 1986
Computer simulation of atomic-displacement cascades in solids in the binary-collision approximation Robinson, Mark; Torrens, Ian Physical Review B, Vol. 9, Issue 12 https://doi.org/10.1103/PhysRevB.9.5008	journal	June 1974
The coverage-dependent ordering of chemisorbed hydrogen on the (110) surface of nickel Rieder, K. H.; Stocker, W. Surface Science, Vol. 164, Issue 1 https://doi.org/10.1016/0039-6028(85)90700-9	journal	December 1985
Low-energy He + scattering from deuterium adsorbed on Pd(110) Bastasz, R.; Felter, T. E.; Ellis, W. P. Physical Review Letters, Vol. 63, Issue 5 https://doi.org/10.1103/PhysRevLett.63.558	journal	July 1989
Location of hydrogen adsorbed on palladium (111) studied by low-energy electron diffraction Felter, T. E.; Sowa, Erik C.; Van Hove, M. A. Physical Review B, Vol. 40, Issue 2 https://doi.org/10.1103/PhysRevB.40.891	journal	July 1989
Determination of the surface Debye temperature of Mo(112) using valence band photoemission Waldfried, C.; McIlroy, D. N.; Zhang, Jiandi Surface Science, Vol. 363, Issue 1-3 https://doi.org/10.1016/0039-6028(96)00151-3	journal	August 1996
The chemisorption of hydrogen on a (110) iron crystal studied by vibrational spectroscopy (EELS) Baró, A. M.; Erley, W. Surface Science Letters, Vol. 112, Issue 1-3 https://doi.org/10.1016/0167-2584(81)90026-8	journal	December 1981
Photoelectron and Auger Spectroscopy Senzel, Alan J. Journal of AOAC INTERNATIONAL, Vol. 59, Issue 3 https://doi.org/10.1093/jaoac/59.3.728a	journal	May 1976
Hydrogen-storage materials for mobile applications Schlapbach, Louis; Züttel, Andreas Materials for Sustainable Energy https://doi.org/10.1142/9789814317665_0038	book	October 2010
Surface structure of unreconstructed W(001) from alternative LEED techniques Clarke, L. J.; Morales de la Garza, L. Surface Science Letters, Vol. 99, Issue 2 https://doi.org/10.1016/0167-2584(80)90693-3	journal	September 1980
Adsorption of H2 on Ni(115): A helium diffraction study Kaufman, Donald S.; Allen, Lynn R.; Conrad, Edward H. Surface Science Letters, Vol. 173, Issue 2-3 https://doi.org/10.1016/0167-2584(86)90824-8	journal	August 1986
Scanning tunneling microscopy Binnig, G.; Rohrer, H. Surface Science Letters, Vol. 152-153 https://doi.org/10.1016/0167-2584(85)90065-9	journal	April 1985
Scanning tunneling microscopy Binnig, G.; Rohrer, H. IBM Journal of Research and Development, Vol. 44, Issue 1.2 https://doi.org/10.1147/rd.441.0279	journal	January 2000

Similar Records

Fundamental hydrogen interactions with beryllium : a magnetic fusion perspective.

Technical Report · 2012 · OSTI ID:1039401

Wampler, William R; Felter, Thomas E; Whaley, Josh A; +2 more

How oxygen passivates polycrystalline nickel surfaces

Journal Article · 2021 · Journal of Chemical Physics · OSTI ID:1820421

Wong, Chun-Shang; Wang, Chen S.; Whaley, Josh A.; +3 more

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

Journal Article · 2017 · Acta Materialia · OSTI ID:1473929

Piazza, Z. A.; Ajmalghan, M.; Ferro, Y.; +1 more

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS

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

Citation Formats

References (57)

Similar Records

Related Subjects