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

Artyushkova, K., Kiefer, B., Halevi, B., Knop-Gericke, A., Schlögl, R., & Atanassov, P. (2013). Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures. Chemical Communications, 49(25), 2539-2541. doi:10.1039/c3cc40324f.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0013-FB8D-5 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0018-FB53-F
Genre: Journal Article

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2013
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 Creators:
Artyushkova, K.1, Author
Kiefer, B.2, Author
Halevi, B.1, Author
Knop-Gericke, Axel3, Author           
Schlögl, Robert3, Author           
Atanassov, P.1, Author
Affiliations:
1 Chemical and Nuclear Engineering Department, University of New Mexico, Albuquerque, USA , ou_persistent22              
2Physics Department, New Mexico State University, Las Cruzes, USA , ou_persistent22              
3Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              

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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.

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Language(s): eng - English
 Dates: 2013-01-142013-02-102013-02-112013-03-28
 Publication Status: Issued
 Pages: 3
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/c3cc40324f
 Degree: -

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Title: Chemical Communications
  Other : Chem. Commun.
Source Genre: Journal
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Publ. Info: Cambridge, UK : The Society
Pages: - Volume / Issue: 49 (25) Sequence Number: - Start / End Page: 2539 - 2541 Identifier: ISSN: 1359-7345
CoNE: https://pure.mpg.de/cone/journals/resource/954928495413