Comparison of hydrogen and deuterium adsorption on Pd(100)

M. J. Gladys, I. Kambali, M. A. Karolewski, A. Soon, C. Stampfl, D. J. O'Connor

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

Low energy ion recoil spectroscopy is a powerful technique for the determination of adsorbate position on metal surfaces. In this study, this technique is employed to compare the adsorption sites of hydrogen and deuterium on Pd(100) by detection of either H or D recoil ions produced by Ne+ bombardment. Comparisons of experimental and Kalypso simulated azimuthal yield distributions show that, at room temperature, both hydrogen isotopes are adsorbed in the fourfold hollow site of Pd(100), however, at different heights above the surface (H-0.20 Å and D-0.25 Å). The adsorbates remain in the hollow site at all temperatures up to 383 K even though they move up to 0.40-0.45 Å above the surface. Density functional theory calculations show a similar coverage dependent adsorption height for both H and D and confirm a real difference between the H and D adsorption heights based on zero point energies.

Original languageEnglish
Article number024714
JournalJournal of Chemical Physics
Volume132
Issue number2
DOIs
Publication statusPublished - 2010 Jan 25

Fingerprint

Deuterium
recoil ions
deuterium
Hydrogen
Adsorbates
Adsorption
adsorption
hollow
hydrogen
Ions
hydrogen isotopes
zero point energy
Isotopes
metal surfaces
Density functional theory
bombardment
Metals
Spectroscopy
density functional theory
Temperature

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Gladys, M. J., Kambali, I., Karolewski, M. A., Soon, A., Stampfl, C., & O'Connor, D. J. (2010). Comparison of hydrogen and deuterium adsorption on Pd(100). Journal of Chemical Physics, 132(2), [024714]. https://doi.org/10.1063/1.3292686
Gladys, M. J. ; Kambali, I. ; Karolewski, M. A. ; Soon, A. ; Stampfl, C. ; O'Connor, D. J. / Comparison of hydrogen and deuterium adsorption on Pd(100). In: Journal of Chemical Physics. 2010 ; Vol. 132, No. 2.
@article{d72f962ed1234bb5a6f3f1d84a81d3aa,
title = "Comparison of hydrogen and deuterium adsorption on Pd(100)",
abstract = "Low energy ion recoil spectroscopy is a powerful technique for the determination of adsorbate position on metal surfaces. In this study, this technique is employed to compare the adsorption sites of hydrogen and deuterium on Pd(100) by detection of either H or D recoil ions produced by Ne+ bombardment. Comparisons of experimental and Kalypso simulated azimuthal yield distributions show that, at room temperature, both hydrogen isotopes are adsorbed in the fourfold hollow site of Pd(100), however, at different heights above the surface (H-0.20 {\AA} and D-0.25 {\AA}). The adsorbates remain in the hollow site at all temperatures up to 383 K even though they move up to 0.40-0.45 {\AA} above the surface. Density functional theory calculations show a similar coverage dependent adsorption height for both H and D and confirm a real difference between the H and D adsorption heights based on zero point energies.",
author = "Gladys, {M. J.} and I. Kambali and Karolewski, {M. A.} and A. Soon and C. Stampfl and O'Connor, {D. J.}",
year = "2010",
month = "1",
day = "25",
doi = "10.1063/1.3292686",
language = "English",
volume = "132",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "2",

}

Gladys, MJ, Kambali, I, Karolewski, MA, Soon, A, Stampfl, C & O'Connor, DJ 2010, 'Comparison of hydrogen and deuterium adsorption on Pd(100)', Journal of Chemical Physics, vol. 132, no. 2, 024714. https://doi.org/10.1063/1.3292686

Comparison of hydrogen and deuterium adsorption on Pd(100). / Gladys, M. J.; Kambali, I.; Karolewski, M. A.; Soon, A.; Stampfl, C.; O'Connor, D. J.

In: Journal of Chemical Physics, Vol. 132, No. 2, 024714, 25.01.2010.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Comparison of hydrogen and deuterium adsorption on Pd(100)

AU - Gladys, M. J.

AU - Kambali, I.

AU - Karolewski, M. A.

AU - Soon, A.

AU - Stampfl, C.

AU - O'Connor, D. J.

PY - 2010/1/25

Y1 - 2010/1/25

N2 - Low energy ion recoil spectroscopy is a powerful technique for the determination of adsorbate position on metal surfaces. In this study, this technique is employed to compare the adsorption sites of hydrogen and deuterium on Pd(100) by detection of either H or D recoil ions produced by Ne+ bombardment. Comparisons of experimental and Kalypso simulated azimuthal yield distributions show that, at room temperature, both hydrogen isotopes are adsorbed in the fourfold hollow site of Pd(100), however, at different heights above the surface (H-0.20 Å and D-0.25 Å). The adsorbates remain in the hollow site at all temperatures up to 383 K even though they move up to 0.40-0.45 Å above the surface. Density functional theory calculations show a similar coverage dependent adsorption height for both H and D and confirm a real difference between the H and D adsorption heights based on zero point energies.

AB - Low energy ion recoil spectroscopy is a powerful technique for the determination of adsorbate position on metal surfaces. In this study, this technique is employed to compare the adsorption sites of hydrogen and deuterium on Pd(100) by detection of either H or D recoil ions produced by Ne+ bombardment. Comparisons of experimental and Kalypso simulated azimuthal yield distributions show that, at room temperature, both hydrogen isotopes are adsorbed in the fourfold hollow site of Pd(100), however, at different heights above the surface (H-0.20 Å and D-0.25 Å). The adsorbates remain in the hollow site at all temperatures up to 383 K even though they move up to 0.40-0.45 Å above the surface. Density functional theory calculations show a similar coverage dependent adsorption height for both H and D and confirm a real difference between the H and D adsorption heights based on zero point energies.

UR - http://www.scopus.com/inward/record.url?scp=74549213885&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=74549213885&partnerID=8YFLogxK

U2 - 10.1063/1.3292686

DO - 10.1063/1.3292686

M3 - Article

C2 - 20095701

AN - SCOPUS:74549213885

VL - 132

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

M1 - 024714

ER -

Gladys MJ, Kambali I, Karolewski MA, Soon A, Stampfl C, O'Connor DJ. Comparison of hydrogen and deuterium adsorption on Pd(100). Journal of Chemical Physics. 2010 Jan 25;132(2). 024714. https://doi.org/10.1063/1.3292686