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Royal Society of Chemistry, Chemical Communications, 25(49), p. 2539, 2013

DOI: 10.1039/c3cc40324f

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

Journal article published in 2014 by K. Artyushkova, B. Kiefer, B. Halevi, A. Knop Gericke, R. Schlogl, Kateryna Artyushkova; Boris Kiefer; Barr Halevi; Plamen Atanassov, P. Atanassov
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This paper is available in a repository.

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Abstract

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