Monopolar magnetic MOF-74 with hybrid node ni−Fe

Lihong Wei, Baihai Li, Qiuju Zhang, Liang Chen, Xiao Cheng Zeng

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Effects of metal hybridization on the electronic properties of the metal− organic framework (MOF) Fe-MOF-74 with different Ni content are investigated using the first-principles method with the Heyd−Scuseria−Ernzerhof (HSE06) functional. The hybrid Ni−Fe-MOF-74, named as the monopolar magnetic semiconductor (MMS), is a new type of porous polarization material that can be easily converted to a half-metal. On the basis of our investigation of the effects of Ni content and the hybrid node arrangement on the band gap of the MOF, we found that the interchain Ni−Fe−Fe arrangement with a Ni content of 33−50% is likely the most suitable configuration due to the narrowing of the spin-down band gap to ∼0.62−0.91 eV from 1.38 eV of the pristine Fe-MOF-74. Hybrid nodes can provide an effective way to narrow the electronic band gap of MOFs and to allow easy conversion of MOFs to polarization materials. Our computation also suggests that the pure Ni-MOF-74, with a band gap of 2.10 eV, can serve as a good visible-light photocatalyst.

Original languageEnglish (US)
Pages (from-to)26908-26914
Number of pages7
JournalJournal of Physical Chemistry C
Volume120
Issue number47
DOIs
StatePublished - Jan 1 2016

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magnetic metals
Metals
metals
Energy gap
Polarization
Magnetic semiconductors
polarization
Photocatalysts
electronics
Electronic properties

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Monopolar magnetic MOF-74 with hybrid node ni−Fe. / Wei, Lihong; Li, Baihai; Zhang, Qiuju; Chen, Liang; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry C, Vol. 120, No. 47, 01.01.2016, p. 26908-26914.

Research output: Contribution to journalArticle

Wei, Lihong ; Li, Baihai ; Zhang, Qiuju ; Chen, Liang ; Zeng, Xiao Cheng. / Monopolar magnetic MOF-74 with hybrid node ni−Fe. In: Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 47. pp. 26908-26914.
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