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Processing and interpretation of core-electron XPS spectra of complex plasma-treated polyethylene-based surfaces using a theoretical peak model

Bruggeman, Marc; Zelzer, Mischa; Dong, Hanshan; Stamboulis, Artemis

Processing and interpretation of core-electron XPS spectra of complex plasma-treated polyethylene-based surfaces using a theoretical peak model Thumbnail


Authors

Marc Bruggeman

Hanshan Dong

Artemis Stamboulis



Abstract

Interpretation of X-ray photoelectron spectroscopy (XPS) spectra of complex material surfaces, such as those obtained after surface plasma treatment of polymers, is confined by the available references. The limited understanding of the chemical surface composition may impact the ability to determine suitable coupling chemistries used for surface decoration or assess surface-related properties like biocompatibility. In this work, XPS is used to investigate the chemical composition of various ultra-high-molecular-weight polyethylene (UHMWPE) surfaces. UHMWPE doped with α-tocopherol or functionalised by active screen plasma nitriding (ASPN) was investigated as a model system. Subsequently, a more complex combined system obtained by ASPN treatment of α-tocopherol doped UHMWPE was investigated. Through ab initio orbital calculations and by employing Koopmans' theorem, the core-electron binding energies (CEBEs) were evaluated for a substantial number of possible chemical functionalities positioned on PE-based model structures. The calculated ΔCEBEs showed to be in reasonable agreement with experimental reference data. The calculated ΔCEBEs were used to develop a material-specific peak model suitable for the interpretation of merged high-resolution C 1s, N 1s and O 1s XPS spectra of PE-based materials. In contrast to conventional peak fitting, the presented approach allowed the distinction of functionality positioning (i.e. centred or end-chain) and evaluation of the long-range effects of the chemical functionalities on the PE carbon backbone. Altogether, a more detailed interpretation of the modified UHMWPE surfaces was achieved whilst reducing the need for manual input and personal bias introduced by the spectral analyst.

Citation

Bruggeman, M., Zelzer, M., Dong, H., & Stamboulis, A. (2022). Processing and interpretation of core-electron XPS spectra of complex plasma-treated polyethylene-based surfaces using a theoretical peak model. Surface and Interface Analysis, 54(9), 986-1007. https://doi.org/10.1002/sia.7125

Journal Article Type Article
Acceptance Date May 25, 2022
Online Publication Date Jun 6, 2022
Publication Date Sep 1, 2022
Deposit Date Sep 8, 2022
Publicly Available Date Mar 29, 2024
Journal Surface and Interface Analysis
Print ISSN 0142-2421
Electronic ISSN 1096-9918
Publisher Wiley
Peer Reviewed Peer Reviewed
Volume 54
Issue 9
Pages 986-1007
DOI https://doi.org/10.1002/sia.7125
Keywords Materials Chemistry; Surfaces, Coatings and Films; Surfaces and Interfaces; Condensed Matter Physics; General Chemistry
Public URL https://nottingham-repository.worktribe.com/output/10071314
Publisher URL https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/sia.7125

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