☆ 4.2 Article

Selective detection of F2 in the presence of CO, N2, O2, and H2 molecules using a ZnO nanocluster

MONATSHEFTE FUR CHEMIE (2015)

Journal

MONATSHEFTE FUR CHEMIE

Volume 146, Issue 8, Pages 1233-1239

Publisher

SPRINGER WIEN

DOI: 10.1007/s00706-014-1378-3

Keywords

Nanostructures; Computational study; Adsorption; Sensor

Categories

Chemistry, Multidisciplinary

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Abstract

Using density functional theory calculations, the electronic response of a ZnO nanocluster was investigated toward CO, N-2, H-2, O-2, and F-2 molecules. The change of enthalpy (at 1 atm and 273 K) upon adsorption of these molecules on the cluster was calculated to be about -168.0, -148.4, -16.3, -8.8, and -51.0 kJ/mol, respectively. It was found that this cluster can selectively detect F-2 molecule among the mentioned molecules due to a significant decrease in the HOMO-LUMO gap of the cluster. Our results may help direct experimental explorations of new nanostructured materials for sensor applications.

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