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Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations

Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations


Title: Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations
Author: Kolb, Manuel   orcid.org/0000-0003-2878-6976
Garden, Anna   orcid.org/0000-0002-8069-3243
Badan, Cansin
Garrido Torres, Jose Antonio   orcid.org/0000-0002-1727-0862
Skulason, Egill   orcid.org/0000-0002-0724-680X
Juurlink, Ludo   orcid.org/0000-0002-5373-9859
Jónsson, Hannes   orcid.org/0000-0001-8285-5421
Koper, Marc   orcid.org/0000-0001-6777-4594
Date: 2019-07-16
Language: English
Scope: 17142-17151
University/Institute: Háskóli Íslands
University of Iceland
School: Verkfræði- og náttúruvísindasvið (HÍ)
School of Engineering and Natural Sciences (UI)
Department: Iðnaðarverkfræði-, vélaverkfræði- og tölvunarfræðideild (HÍ)
Faculty of Industrial Eng., Mechanical Eng. and Computer Science (UI)
Series: Physical Chemistry Chemical Physics;21(31)
ISSN: 1463-9076
1463-9084 (eISSN)
DOI: 10.1039/c9cp02330e
Subject: Density functional theory; Hydrogen; Gas adsorption; Vetni; Skammtafræði; Reiknilíkön
URI: https://hdl.handle.net/20.500.11815/1987

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Citation:

Kolb, M. J., et al. (2019). "Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations." Physical Chemistry Chemical Physics 21(31): 17142-17151.

Abstract:

In this work we compute high-coverage hydrogen adsorption energies and geometries on the stepped platinum surfaces Pt(211) and Pt(533) which contain a (100)-step type and the Pt(221) and Pt(553) surface with a (111) step edge. We discuss these results in relation to ultra-high-vacuum temperature programmed desorption (TPD) data to elucidate the origin of the desorption features. Our results indicated that on surfaces with a (100)-step type, two distinct ranges of adsorption energy for the step and terrace are observed, which mirrors the TPD spectra for which we find a clear separation of the desorption peaks. For the (111) step type, the TPD spectra show much less separation of the step and terrace features, which we assign to the low individual adsorption energies for H atoms on this step edge. From our results we obtain a much clearer understanding of the surface-hydrogen bonding at high coverages and the origin of the different TPD features present for the two step types studied.

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Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

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