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

Peer reviewed: 
Yes, item is peer reviewed.
Scholarly level: 
Faculty/Staff
Final version 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

Date created: 
2017-11-26
Identifier: 
DOI: 10.1007/s12678-017-0436-0
Keywords: 
Platinum electrocatalysis
Surface charge density
Work function change
Dipole moment
Electrostatic properties
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.

Description: 

The fulltext of this paper will be available in December 2018 in keeping with the embargo period of the journal Electrocatalysis, published by Springer. If you require access to the manuscript prior to December 2018, please contact summit@sfu.ca

Language: 
English
Document type: 
Article
Rights: 
Rights remain with the authors.
Sponsor(s): 
Natural Sciences and Engineering Research Council of Canada (NSERC)
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