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International Journal of Environment Science and Technology
Center for Environment and Energy Research and Studies (CEERS)
ISSN: 1735-1472
EISSN: 1735-2630
Vol. 13, No. 6, 2016, pp. 1573-1580
Bioline Code: st16148
Full paper language: English
Document type: Research Article
Document available free of charge

International Journal of Environment Science and Technology, Vol. 13, No. 6, 2016, pp. 1573-1580

 en Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation
Soleimani Gorgani, Saeed; Nouraliei, M. & Soleimani Gorgani, Sara


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.

Adsorption; Carbon monoxide; Nitrogen monoxide; Nanocage; Electrical conductivity

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