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

Leila Mahdavian

Volume 4, Issue 2 , April 2019, , Pages 167-173

https://doi.org/10.22090/jwent.2019.02.008

Abstract
  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 ...  Read More