Chemisorbed Oxygen at Pt(111): a DFT Study of Structural and Electronic Surface Properties

Resource type
Date created
2017-11-26
Authors/Contributors
Abstract
Simulations based on density functional theory are used to study the electronic and electrostatic properties of a Pt(111) surface covered by a layer of chemisorbed atomic oxygen. The impact of the oxygen surface coverage and orientationally ordered interfacial water layers is explored. The oxygen adsorption energy decreases as a function of oxygen coverage due to the lateral adsorbate repulsion. The surficial dipole moment density induced by the layer of chemisorbed oxygen causes a positive shift of the work function. In simulations with interfacial water layers, ordering and orientation of water molecules strongly affect the work function. It is found that the surficial dipole moment density and charge density are roughly linearly dependent on the oxygen surface coverage. Moreover, we found that water layers exert only a small impact on the surface charging behavior of the surface.
Document
Identifier
DOI: 10.1007/s12678-017-0436-0
Published as
Malek, A. & Eikerling, M.H. Chemisorbed Oxygen at Pt(111): a DFT Study of Structural and Electronic Surface Properties. Electrocatalysis (2018) 9: 370-379. https://doi.org/10.1007/s12678-017-0436-0
Publication title
Electrocatalysis
Document title
Chemisorbed Oxygen at Pt(111): a DFT Study of Structural and Electronic Surface Properties
Date
2018
Volume
9
First page
370
Last page
379
Publisher DOI
10.1007/s12678-017-0436-0
Copyright statement
Copyright is held by the author(s).
Scholarly level
Peer reviewed?
Yes
Language
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