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International Journal of Environment Science and Technology
Center for Environment and Energy Research and Studies (CEERS)
ISSN: 1735-1472 EISSN: 1735-1472
Vol. 13, No. 6, 2016, pp. 1573-1580
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Bioline Code: st16148
Full paper language: English
Document type: Research Article
Document available free of charge
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International Journal of Environment Science and Technology, Vol. 13, No. 6, 2016, pp. 1573-1580
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Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation
Soleimani Gorgani, Saeed; Nouraliei, M. & Soleimani Gorgani, Sara
Abstract
Density functional theory (DFT) calculations
were employed to investigate the effects of adsorption of
toxic carbon monoxide (CO) and nitrogen monoxide (NO)
molecules on heterogeneous C16Zn8O8 nanocage. A
detailed analysis of the energetic, geometry, and electronic
structure of various CO and NO adsorptions on the cluster
surface was performed. It has been shown that CO molecule
was adsorbed on the surface of the cluster resulting in
more stable complex system, while NO molecule adsorption
led to less stable system. These processes also changed
the electronic properties of the cluster by reducing the
HOMO/LUMO energy gap after adsorption process. Since
this phenomenon led to an increment in the electrical
conductivity of the cluster at a definite temperature, the
C16Zn8O8 was transformed to a stronger semiconductor
substance upon the CO and NO adsorption. We believe that
this research may be helpful in the several fields study such
as sensor and catalyst investigation.
Keywords
Adsorption; Carbon monoxide; Nitrogen monoxide; Nanocage; Electrical conductivity
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