期刊
CARBON
卷 162, 期 -, 页码 528-544出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2020.02.065
关键词
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资金
- National Science Foundation [CBET-1703052]
- Murdock Charitable trust fund
- Washington State Applied Bioenergy program (Appendix A)
- Sun Grant Initiative (Federal USDA/NIFA award) [2014-38502-22598]
- USDA/NIFA [WNP0002]
- NIFA [688710, 2014-38502-22598] Funding Source: Federal RePORTER
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 pi-pi* transition peaks). With the DFT calculations, spectral components arising from surface-defect carbons could be distinguished from aromatic sp(2) 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. (C) 2020 Elsevier Ltd. All rights reserved.
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