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

MPS-Authors
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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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0013-FB8D-5
Abstract
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.