Issue 25, 2013
From the journal:

Chemical Communications

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

K. Artyushkova,*a   B. Kiefer,b   B. Halevi,a   A. Knop-Gericke,c   R. Schloglc  and  P. Atanassov*a  

* Corresponding authors

a Chemical and Nuclear Engineering Department, University of New Mexico, Albuquerque, NM 87131, USA
E-mail: kartyush@unm.edu, plamen@unm.edu

b Physics Department, New Mexico State University, Las Cruzes, NM 88003, USA
E-mail: bkiefer@nmsu.edu

c Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
E-mail: knop@fhi-berlin.mpg.de, rs01@fhi-berlin.mpg.de

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

DOI
https://doi.org/10.1039/C3CC40324F
Article type
Communication
Submitted
14 Jan 2013
Accepted
10 Feb 2013
First published
11 Feb 2013
This article is Open Access
Creative Commons BY license

Chem. Commun., 2013,49, 2539-2541

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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 DOI: 10.1039/C3CC40324F

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