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Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21743

Knop-Gericke,  Axel
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22071

Schlögl,  Robert
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

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c3cc40324f.pdf
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Zitation

Artyushkova, K., Kiefer, B., Halevi, B., Knop-Gericke, A., Schlögl, R., & Atanassov, P. (2013). Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures. Chemical Communications, 49(25), 2539-2541. doi:10.1039/c3cc40324f.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0013-FB8D-5
Zusammenfassung
Our results validate the use of independent DFT predicted BE shifts for defect identification and constraining ambient pressure XPS observations for Me–Nx moieties in pyrolyzed carbon based ORR electrocatalysts. This supports the understanding of such catalysts as vacancy-and-substitution defects in a graphene-like matrix.