The DOI matches its Crossref record; 66 of the 66 references it cites were found in a registry or an index.
Deconvoluting the XPS spectra for nitrogen-doped chars: An analysis from first principles
Open accessAbstract
Abstract Quantifying the content of surface nitrogen and oxygen containing functional groups in amorphous nitrogen doped carbons via deconvolution of C 1s x-ray photoelectron (XPS) spectra remains difficult due to limited information in the literature. To improve the interpretation of XPS spectra of nitrogen-doped carbons, the C 1s, N 1s and O 1s core level energy shifts have been calculated for various nitrogenated carbon structures via DFT. Furthermore, we propose an expanded method to improve the self-consistency of the XPS interpretation based on a seven-peak C 1s deconvolution (3 C–C peaks, 3 C–N/-O peaks, and π-π∗ transition peaks). With the DFT calculations, spectral components arising from surface-defect carbons could be distinguished from aromatic sp2 carbon. The deconvolution method proposed provides C/(N + O) ratios in very good agreement (error less than 5%) with those obtained from total C 1s, N 1s and O 1s peaks. Our deconvolution strategy provides a simple guideline for obtaining high-quality fits to experimental data on the basis of a careful evaluation of experimental conditions and results.
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Metadata
- Authors
- Ayiania, M., Smith, M., Hensley, A. J. R., Scudiero, L., McEwen, J.-S., & Garcia-Perez, M.
- Venue
- Carbon
- Publisher
- Elsevier BV
- Published
- 2020-06
- Volume
- 162
- Pages
- 528-544
- ISSN
- 0008-6223 (ISSN-L)
- OpenAlex
- W3007325236
- Cited by
- 906
- References
- 66
- FWCI
- 18.00
- Type
- journal article
- Language
- en
- Open access
- bronze
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