Encapsulation of heavy metals by a nanoporous complex oxide 12CaO · 7Al2 O3

Navaratnarajah Kuganathan, Robin W. Grimes, Alexander Chroneos

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7 Citations (Scopus)
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The nanoporous oxide 12CaO 7Al 2 O 3 (C12A7) offers the possibility of capturing large concentrations of environmentally damaging extra-framework species in its nanopores. Using density functional theory with a dispersion correction, we predict the structures and energetics of some heavy metals (Cr, Ni, Cu, Zn, Cd, Hg, and Pb) trapped by the stoichiometric and electride form of C12A7. In the stoichiometric form, while Zn, Cd, Hg, and Pb are encapsulated weakly, Cr, Ni, and Cu exhibit strong encapsulation energies. The electride form of C12A7 shows a significant enhancement in the encapsulation of Cr, Ni, Cu, and Pb. Successive encapsulation of multiple Cr, Ni, Cu, and Pb as single species in adjacent cages of C12A7 is also energetically favorable.

Original languageEnglish
Article number165103
Number of pages9
JournalJournal of Applied Physics
Issue number16
Publication statusPublished - 23 Apr 2019

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ASJC Scopus subject areas

  • Physics and Astronomy(all)


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