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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;KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden.ORCID iD: 0000-0002-1000-9784
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Sch Ind Engn & Managment, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden;Humboldt Univ, Phys Dept, Zum Grossen Windkanal 6, D-12489 Berlin, Germany.
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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
2018. Vol. 457, p. 1158-1166
Keywords [en]
Magnesium oxide, Nanotube, Doping, Surface reactivity
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-364122DOI: 10.1016/j.apsusc.2018.07.041ISI: 000441872300136OAI: oai:DiVA.org:uu-364122DiVA, id: diva2:1258178
Funder
Swedish Research CouncilCarl Tryggers foundation Available from: 2018-10-24 Created: 2018-10-24 Last updated: 2018-10-24Bibliographically approved

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Johansson, BörjeSkorodumova, Natalia V.

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Pasti, Igor A.Johansson, BörjeSkorodumova, Natalia V.
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