Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping - Theoretical study
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Oberflachentechnol GmbH, CEST Kompetenzzentrum Elektrochem, Viktor Kaplan Str 2,Sect A, A-2700 Wiener Neustadt, Austria..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..ORCID iD: 0000-0002-1000-9784
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden.;Humboldt Univ, Phys Dept, Zum Grossen Windkanal 6, D-12489 Berlin, Germany..
Show others and affiliations
2018 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 457, p. 1158-1166Article in journal (Refereed) Published
Abstract [en]

Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT calculations to investigate the physical and chemical properties of small hexagonal MgO nanotubes of different length. We analyzed the effect of Li, B, C, N, and F doping on the properties of the nanotubes. We find that all dopants favor the edge positions when incorporated into the nanotubes. Doping results in the net magnetization whose value depends on the type of the impurity. Using the CO molecule as a probe, we studied the adsorption properties of pristine and doped MgO nanotubes. Our results show that the dopant sites are also the centers of significantly altered chemical reactivity. While pristine MgO nanotubes adsorb CO weakly, very strong adsorption at the dopant sites (B-, C-, and N-doped nanotubes) or neighboring edge atoms (F- and Li-doped nanotubes) is observed. Our results suggest that impurity engineering in oxide materials can be a promising strategy for the development of novel materials with possible use as selective adsorbents or catalysts.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 457, p. 1158-1166
Keywords [en]
Magnesium oxide, Nanotube, Doping, Surface reactivity
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-235098DOI: 10.1016/j.apsusc.2018.07.041ISI: 000441872300136Scopus ID: 2-s2.0-85049745139OAI: oai:DiVA.org:kth-235098DiVA, id: diva2:1249399
Funder
Swedish Research Council, 2014-5993Carl Tryggers foundation
Note

QC 20180919

Available from: 2018-09-19 Created: 2018-09-19 Last updated: 2018-09-19Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Johansson, BörjeSkorodumova, Natalia

Search in DiVA

By author/editor
Pasti, Igor A.Johansson, BörjeSkorodumova, Natalia
By organisation
Materials Science and Engineering
In the same journal
Applied Surface Science
Materials Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 1 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf