Theoretical Study of the potential of Biocompatible Fullerene-Nickel Oxide Nanocomposite in the Oxidation Process of the CO Gas Molecule and Reducing its Toxicity

Document Type : Original Article

Authors
Sanaz Haghgoo 1
maryam barati 2
1 Technical and vocational university
2 technical and vocational university
Abstract
Since the toxicity of some environmental pollutants such as CO decreases during oxidation processes, high-adsorption sensors with the ability of oxidizing this gas are very effectual in detecting and removing it. Metal oxides for oxidation of CO require very high operating temperatures, which makes their use practically impossible and unsafe. According to the investigations, it is predicted that the hybrid of metal oxides and fullerene C60 will have the desired potential to catalyze the oxidation process of CO gas and thus eliminate and reduce its toxicity. Carbon based compounds, in addition to being more cost-effective than other gas oxidation catalysts, require low operating temperatures and are biocompatible. In this study, the adsorption of metal oxides Cu2O, ZnO and NiO on fullerene C60, and also CO sensing properties of these nanocomposites have been theoretically studied. All DFT calculations in this study were performed using G09 software at the B97D/6-311G(d,p) level. NBO theory to analyze charge transfers and AIM2000 software to investigate the chemical nature and strength of bonds have been used. The obtained results from the calculations show that MOx/C60 complexes and especially NiO/C60 are much stronger adsorbent for the CO than the C60 is. It is also expected that these complexes have more optical and electrical sensitivity in the selectivity of the CO gas. In addition, the results of this research show that the NiO/C60 nanocomposite has the necessary potential for the oxidation process of the CO to CO2.
Keywords
Nanocomposite
NiO
oxidation
gas pollutant
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  • Receive Date 07 September 2022
  • Revise Date 28 October 2022
  • Accept Date 17 December 2022