Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Local structures of nitrogen doped graphdiynes determined by computational X-ray spectroscopy
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Teoretisk kemi och biologi.ORCID-id: 0000-0001-7476-3711
Vise andre og tillknytning
2019 (engelsk)Inngår i: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 149, s. 672-678Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Nitrogen doping is an important method to modulate electronic structure of two-dimensional carbon materials. The properties of the doped systems are heavily dependent on the local structure of nitrogen dopants involved, which are often determined by experimental X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) at the nitrogen K-edge. In the present work, the N1s XPS and NEXAFS spectra of nitrogen-doped graphdiynes have been accurately calculated at the density functional theory level. Five representative nitrogen-dopants in graphdiynes, namely [pyridinic, amino, graphitic, and two sp-hybridized N (sp-N-1 and sp-N-2) local structures], are fully examined, from which all experimental features could be correctly assigned. The calculated results can be used to determine the ratio of different nitrogen dopants in graphdiyne at different elevated temperatures reported in previous experiments. Our findings provide the basic references for structure determination of nitrogen doped graphdiyne and new understanding of the underlying structure-property relationships.

sted, utgiver, år, opplag, sider
Elsevier Ltd , 2019. Vol. 149, s. 672-678
Emneord [en]
Density functional calculation, Graphdiyne, Near-edge X-ray absorption fine-structure spectroscopy, Nitrogen-doping, X-ray photoelectron spectroscopy, Computation theory, Density functional theory, Doping (additives), Electronic structure, Photoelectron spectroscopy, Photoelectrons, Photons, X ray absorption, X ray absorption near edge structure spectroscopy, X ray photoelectron spectroscopy, Elevated temperature, Local structure, Near edge x ray absorption fine structure, Structure determination, Structure property relationships, X ray photoelectron spectra, Nitrogen
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-252490DOI: 10.1016/j.carbon.2019.04.045ISI: 000471602000075Scopus ID: 2-s2.0-85065060311OAI: oai:DiVA.org:kth-252490DiVA, id: diva2:1337214
Merknad

QC 20190712

Tilgjengelig fra: 2019-07-12 Laget: 2019-07-12 Sist oppdatert: 2019-07-29bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Ma, YongLuo, Yi

Søk i DiVA

Av forfatter/redaktør
Ma, YongLuo, Yi
Av organisasjonen
I samme tidsskrift
Carbon

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 21 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf