The purpose of this research is to investigate the adsorption of NO2 gas on the nanocages B12N12 and B12P12 by computational method. For this purpose, it was considered the different configurations to adsorb NO2 gas on the surface of these nanocages and it was optimized the considered structures using density functional theory DFT by M062X method and using 6-31G bases set. Then, it was calculated each of the thermodynamic parameters as well as the quantum parameters. The results relevant to the thermodynamic parameters including adsorption energies showed that the stronger adsorption was relevant to adsorption of two oxygen atoms of NO2 on two nitrogen atoms in nanocage B12N12 while it was stronger adsorption of one oxygen atom of NO2 on the boron atom in nanocage B12P12 among the different adsorption modes. It was confirmed by the quantum parameters. In addition, investigation of bonding nature by the software atom in molecule AIM showed that the most appropriate adsorption modes were van der waals weak and ionic-electrostatic strong bonding, respectively.
- حق عضویت دریافتی صرف حمایت از نشریات عضو و نگهداری، تکمیل و توسعه مگیران میشود.
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