Calculation Study of Conversion Nitrate Ions to N2 and O2 by Zinc Oxide Nano-Cage (Zn12 O12-NC)

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MAHDAVIAN LEILA

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Journal Paper

Paper Information

Journal: Journal of Water and Environmental Nanotechnology Year:2019 | Volume:4 | Issue:2 Page(s): 167-173

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Title

Calculation Study of Conversion Nitrate Ions to N2 and O2 by Zinc Oxide Nano-Cage (Zn12 O12-NC)

Author(s)

MAHDAVIAN LEILA | Issue Writer Certificate

Keywords

DFT Method

Nano-Sensor

Nitrate Ions

Thermodynamic Properties

Zn12O12 Nano-Cage

Abstract

The aim of this study is to investigate the performance of zinc oxide nano-cages (Zn12 O12-NC) to detect and reduce nitrate (NO ) ions from aqueous media and convert them to oxygen and nitrogen gases by the density functional theory (DFT) method on a B3LYP level with basis set of 6-31+G*. Due to the structure of the nano-cage (Zn12 O12-NC), there are some location positions with different potential on it. The results 3-showed that the first N atom of nitrate ion strongly prefers to be adsorbed on O atoms and O of nitrate ion is adsorbed on Zn atoms of the 4-membered ring (4-MR). The electronic, structure and Thermodynamic Properties of these conversions are calculated and investigated. The energy gap (Eg ) of the Zn12 O12-NC is dramatically reduced from 3. 88 to 1. 22 eV upon the adsorption of NO ion, suggesting that it is transformed to n-type semiconductor ascribed to the large charge transfer from the ion to the nano-cage and ions convert into oxygen and nitrogen on it. The data show that Zn12 O12 nano-cage can be used to identify and reduce Nitrate Ions from the environment and may be helpful in several fields of study such as sensors, catalysts, and field emission investigations.

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APA: Copy

MAHDAVIAN, LEILA. (2019). Calculation Study of Conversion Nitrate Ions to N2 and O2 by Zinc Oxide Nano-Cage (Zn12 O12-NC). JOURNAL OF WATER AND ENVIRONMENTAL NANOTECHNOLOGY, 4(2), 167-173. SID. https://sid.ir/paper/770162/en

Vancouver: Copy

MAHDAVIAN LEILA. Calculation Study of Conversion Nitrate Ions to N2 and O2 by Zinc Oxide Nano-Cage (Zn12 O12-NC). JOURNAL OF WATER AND ENVIRONMENTAL NANOTECHNOLOGY[Internet]. 2019;4(2):167-173. Available from: https://sid.ir/paper/770162/en

IEEE: Copy

LEILA MAHDAVIAN, “Calculation Study of Conversion Nitrate Ions to N2 and O2 by Zinc Oxide Nano-Cage (Zn12 O12-NC),” JOURNAL OF WATER AND ENVIRONMENTAL NANOTECHNOLOGY, vol. 4, no. 2, pp. 167–173, 2019, [Online]. Available: https://sid.ir/paper/770162/en

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