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The origin of the site preference of H adsorption on Pd(100)

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Abstract

Spin-polarized density functional theory (DFT) calculations are carried out to determine the site preference of H adsorption on Pd(100) surface and subsurface. We carefully scrutinize the energy difference between different patterns at θ=0.50 ML and confirm the LEED observation that surface adsorption can form c(2×2) ordering structure. On the contrary, we disclose that p(2×1) structure become more favorable than c(2×2) for subsurface adsorption. These site preferences are rationalized via an analysis of the layer and orbital resolved density of states. Furthermore, we propose that the interstitial charge as a key factor determining the preferred H adsorbed site.

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Authors and Affiliations

  1. State Key Laboratory for Physical Chemistry of Solid Surfaces; Collaborative Innovation Center of Chemistry for Energy Materials; Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China

    Lingyun Zhou, Yun Zhao, Zhening Chen, Gang Fu & Huilin Wan

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  1. Lingyun Zhou
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  2. Yun Zhao
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  3. Zhening Chen
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  4. Gang Fu
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  5. Huilin Wan
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Correspondence to Gang Fu or Huilin Wan.

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Zhou, L., Zhao, Y., Chen, Z. et al. The origin of the site preference of H adsorption on Pd(100). Sci. China Chem. 58, 156–161 (2015). https://doi.org/10.1007/s11426-014-5255-z

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