Hydrogen adsorption on Pt(111) revisited from random phase approximation

Hydrogen adsorption on Pt(111) has been actively studied using semilocal approximations within the density functional theory featuring simultaneous adsorption of hydrogen on multiple sites, i.e., fcc, atop, and hcp. Considering the accuracy needed to detail the feature, we revisit this problem with...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-10, Vol.149 (16), p.164702-164702
Main Authors: Yan, Lei, Sun, Yang, Yamamoto, Yoshiyuki, Kasamatsu, Shusuke, Hamada, Ikutaro, Sugino, Osamu
Format: Article
Language:English
Subjects:
Adsorption
Approximation
Density functional theory
Hydrogen
Hydrogen isotopes
Mathematical analysis
Variation
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Summary:Hydrogen adsorption on Pt(111) has been actively studied using semilocal approximations within the density functional theory featuring simultaneous adsorption of hydrogen on multiple sites, i.e., fcc, atop, and hcp. Considering the accuracy needed to detail the feature, we revisit this problem with the help of higher level of theory, the adiabatic connection fluctuation dissipation theorem within the random phase approximation. Our simulation emphasizes important roles played by the equilibrium lattice parameter of the surface, mass of the hydrogen isotope, and hydrogen coverage. The insight acquired in this study provides a way to consistently interpret electrochemical and spectroscopic data.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5050830