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Issue 25, 2013
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Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures

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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–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.

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

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Article information


Submitted
14 Jan 2013
Accepted
10 Feb 2013
First published
11 Feb 2013

This article is Open Access

Chem. Commun., 2013,49, 2539-2541
Article type
Communication

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
DOI: 10.1039/C3CC40324F

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