Valence band structure of cellulose and lignin studied by XPS and DFT

In this report, X-ray induced photoelectron spectroscopy (XPS) measurements of the valence band structure of cellulose and lignin are combined with a theoretical reconstruction of the spectra based on density functional theory (DFT) calculations. These calculations involve an analysis of the valence...

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Bibliographic Details
Published in:Cellulose (London) 2012-06, Vol.19 (3), p.1005-1011
Main Authors: Haensel, Thomas, Reinmöller, Markus, Lorenz, Pierre, Beenken, Wichard J. D., Krischok, Stefan, Ahmed, Syed Imad-Uddin
Format: Article
Language:English
Subjects:
Band structure of solids
Bioorganic Chemistry
Carbon
Cellulose
Ceramics
Chemistry
Chemistry and Materials Science
Composites
Density functional theory
Electrons
Glass
Lignin
Mathematical analysis
Natural Materials
Organic Chemistry
Original Paper
Photoelectrons
Photoionization
Physical Chemistry
Polymer Sciences
Reconstruction
Spectrum analysis
Sustainable Development
Valence band
X ray photoelectron spectroscopy
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Summary:In this report, X-ray induced photoelectron spectroscopy (XPS) measurements of the valence band structure of cellulose and lignin are combined with a theoretical reconstruction of the spectra based on density functional theory (DFT) calculations. These calculations involve an analysis of the valence band structures and their respective orbitals in which basic units of cellulose and lignin are considered. In addition, photoionization cross sections are incorporated for reconstruction of the XPS spectra. This combination of theoretical calculations and experimental measurements revealed that an emission present up to 10 eV in the valence band structure is dominated by oxygen rather than by carbon, as reported in literature. Furthermore, a quantitative elemental analysis shows significant carbon contributions at binding energies above 13 eV. The valence band analysis supported by DFT provides a powerful basis for a detailed interpretation of spectroscopic data and enables a profound insight into application relevant processes in future.
ISSN:0969-0239
1572-882X
DOI:10.1007/s10570-012-9681-9