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

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

Chem Commun (Camb). 2013 Mar 28;49(25):2539-41. doi: 10.1039/c3cc40324f.

Authors

K Artyushkova¹, B Kiefer, B Halevi, A Knop-Gericke, R Schlogl, P Atanassov

Affiliation

¹ Chemical and Nuclear Engineering Department, University of New Mexico, Albuquerque, NM 87131, USA. [email protected]

PMID: 23423121
DOI: 10.1039/c3cc40324f

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.