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

K. Artyushkova; B. Kiefer; B. Halevi; A. Knop-Gericke; R. Schlogl; P. Atanassov

doi:10.1039/C3CC40324F

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

K. Artyushkova, B. Kiefer, B. Halevi, A. Knop-Gericke, R. Schlogl and P. Atanassov
Chem. Commun., 2013,49, 2539-2541
DOI: 10.1039/C3CC40324F, Communication

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Abstract | Cited by

Our results validate the use of independent DFT predicted BE shifts for defect identification and constraining ambient pressure XPS observations for Me–N_x moieties in pyrolyzed carbon based ORR electrocatalysts. This supports the understanding of such catalysts as vacancy-and-substitution defects in a graphene-like matrix.

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

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