Calculation Study of Conversion Nitrate Ions to N2 and O2 by Zinc Oxide Nano-Cage (Zn12O12-NC)

Journal of Water and Environmental Nanotechnology

ARTICLE

Mahdavian, Leila¹ 

[1] Department of Chemistry, Doroud Branch, Islamic Azad University

关键词: Zn12O12 nano-cage;    Nitrate ions;    DFT method;    Thermodynamic properties;    nano-sensor;   

DOI  :  10.22090/jwent.2019.02.008

学科分类：数学（综合）

来源: Iranian Environmental Mutagen Society

【 摘 要 】

The aim of this study is to investigate the performance of zinc oxide nano-cages (Zn12O12-NC) to detect and reduce nitrate (NO3-) 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 (Zn12O12-NC), there are some location positions with different potential on it. The results 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 Zn12O12-NC is dramatically reduced from 3.88 to 1.22 eV upon the adsorption of NO3- 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 Zn12O12 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.

【 授权许可】

CC BY