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Cited by 66Electrocatalysts for Energy ConversionHydrogen Storage and MaterialsSurface Chemistry and Catalysis

First-principles thermodynamic description of hydrogen electroadsorption on the Pt(111) surface

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Hanh, Tran Thi Thu, Takimoto, Yoshinari, Sugino, Osamu·2014·Surface Science
DOI 10.1016/j.susc.2014.03.006
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Abstract

The issue of hydrogen (H) electroadsorption on Pt(111) is revisited to settle its theoretical description within the conventional ultrahigh vacuum (UHV) surface modeling and the semilocal Kohn–Sham level of the density functional theory (DFT). By performing a converged DFT calculation, we have confirmed nearly degenerated nature of H on the fcc hollow site (Hfcc) and H on the top site (Htop) when the nuclei are treated classically, while Hfcc is significantly more stable when the zero-point energy correction is applied. Relative abundance of the Hfcc over Htop was investigated by performing a Monte Carlo simulation using a lattice gas model parameterized by the DFT calculation. By comparing the calculated results with recent cyclic voltammetry data, we found good agreement between theory and experiment but minor discrepancy exists in that the H–H interaction is underestimated by ~ 10%. Possible origin of the discrepancy is the hydration effect neglected in our model although we cannot exclude the possibility that error of the semilocal approximation within DFT will also play a role.

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Crossref · 10.1016/j.susc.2014.03.006

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  • For Pt, the calculated H adsorption energy (∆EH) is -0.57 eV, consistent with previously reported results.

    “For Pt, ∆EH is –0.57 eV, consistent with the previously reported results56.”

    From Interstitial boron-triggered electron-deficient Os aerogels for enhanced pH-universal hydrogen evolution (2022) · cites this paper as [56]

    Table 3 reports −0.57 eV for H adsorption on Pt(111) under some SIESTA calculation settings. Section 2.3 says the calculated energy varies with Pt-layer count and computational settings, so the paper does not establish −0.57 eV as a single general value. The cited passages also do not establish that this particular value agrees with previously reported results. (LLM, conf=0.86)

    Experimental — accuracy not yet measured

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Research works printed but not linked: 2

  1. G. Alefeld, J. Volkl (Eds.), Hydrogen in Metals, Parts I and II, Springer-Verlag, New York, 1978.
  2. M. Matsumoto, T. Nishimura, ACM Trans. Model. Comput. Simul. 8 (1998) 3 (http://www.math.keio.ac.jp/matumoto/emt.html .)

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Authors
Hanh, T. T. T., Takimoto, Y., & Sugino, O.
Affiliations
  • The Institute for Solid State Physics, The University of Tokyo (JP)
  • National Institute for Materials Science (JP)
Corresponding author
Sugino, Osamu
ORCID
Venue
Surface Science
Publisher
Elsevier BV
Published
2014-07
Volume
625
Pages
104-111
ISSN
0039-6028 (ISSN-L)
DOI
10.1016/j.susc.2014.03.006
OpenAlex
W2066070242
Cited by
66
References
44
Citations by year
2026: 8 · 2025: 11 · 2024: 7 · 2023: 3 · 2022: 6 · 2021: 3 · 2020: 13 · 2019: 1 · 2018: 4 · 2017: 6 · 2016: 2 · 2015: 2
FWCI
1.10
Type
journal article
Language
en
Open access
Licence
Locations
Surface Science (publishedVersion, cc-by-nc-nd)
Funders
  • Strategic Programs for Innovative Research (SPIRE)
  • MEXT
  • Computational Materials Science Initiative (CMSI), Japan
Topics
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
  • Physical Sciences › Materials Science › Materials Chemistry › Hydrogen Storage and Materials
  • Physical Sciences › Engineering › Biomedical Engineering › Surface Chemistry and Catalysis
Keywords
Pt(111), hydrogen adsorption sites, fcc hollow site, on-top site, zero-point energy correction, lattice gas model, Monte Carlo simulation, H-H interaction, cyclic voltammetry, hydration effects, adsorption thermodynamics

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