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

Navaratnarajah Kuganathan; Robin W. Grimes; Alexander Chroneos

doi:10.1063/1.5090119

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

Navaratnarajah Kuganathan
, Robin W. Grimes
, Alexander Chroneos

College of Engineering, Environment & Science

Imperial College London

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

198 Downloads (Pure)

Abstract

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 language	English
Article number	165103
Number of pages	9
Journal	Journal of Applied Physics
Volume	125
Issue number	16
DOIs	https://doi.org/10.1063/1.5090119
Publication status	Published - 23 Apr 2019

Bibliographical note

Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

Funding

We thank the EPSRC for funding as part of the “PACIFIC” programme (Grant No. EP/L018616/1). Computational facilities and support were provided by High Performance Computing Centre at Imperial College London.

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.1063/1.5090119

Post-PrintAccepted author manuscript, 1.38 MBLicence: Unspecified
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Cite this

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title = "Encapsulation of heavy metals by a nanoporous complex oxide 12CaO · 7Al2 O3",

abstract = " 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. ",

author = "Navaratnarajah Kuganathan and Grimes, \{Robin W.\} and Alexander Chroneos",

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