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Comparison of hydrogen and deuterium adsorption on Pd(100)

机译：氢和氘在Pd（100）上的吸附比较

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摘要

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. © 2010 American Institute of Physics Article Outline INTRODUCTION EXPERIMENTAL AND THEORETICAL METHODS Ion beam analysis Molecular dynamics simulations Density functional theory calculations RESULTS Room temperature adsorption Higher temperature adsorption Density functional theory calculations Subsurface H and D DISCUSSION Isotope differences High temperature adsorption Subsurface CONCLUSION
机译：低能离子反冲光谱法是测定金属表面吸附物位置的强大技术。在这项研究中，该技术用于通过检测Ne +轰击产生的H或D反冲离子来比较Pd（100）上氢和氘的吸附位。实验和Kalypso模拟方位角产量分布的比较表明，在室温下，两种氢同位素均吸附在Pd（100）的四重空心位点中，但在表面上方的不同高度处吸附（H-0.20Å和D-0.25Å） ）。吸附物在高达383 K的所有温度下都保留在中空部位，即使它们移动到表面上方0.40–0.45Å。密度泛函理论计算显示了H和D的相似的覆盖率依赖吸附高度，并基于零点能量确定了H和D吸附高度之间的实际差异。 ©2010美国物理研究所文章概要引言实验和理论方法离子束分析分子动力学模拟密度泛函理论计算结果室温吸附高温吸附密度泛函理论计算地下H和D讨论同位素差异高温吸附地下结论

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  • 来源
    《Journal of Chemical Physics》 |2010年第2期|p.1-8|共8页
  • 作者

    M. J. Gladys; I. Kambali; M. A. Karolewski; A. Soon; C. Stampfl; D. J. O’Connor;

  • 作者单位

    School of Mathematical and Physical Sciences, University of Newcastle, Callaghan, New South Wales 2308, Australia;

    School of Mathematical and Physical Sciences, University of Newcastle, Callaghan, New South Wales 2308, Australia;

    Department of Chemistry, University of Brunei Darussalam, Gadong BE1410, Brunei;

    School of Physics, The University of Sydney, New South Wales 2006, Australia;

    School of Physics, The University of Sydney, New South Wales 2006, Australia;

    School of Mathematical and Physical Sciences, University of Newcastle, Callaghan, New South Wales 2308, Australia;

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  • 正文语种 eng
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  • 关键词

    adsorbed layers; adsorption; density functional theory; deuterium; hydrogen; palladium;

    机译：吸附层吸附密度泛函理论氘氢钯;

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