A DFT Study on Adsorption Behavior of CO on Pristine and Doped B12P12 Nanocage
Density functional simulations are used to investigate the adsorption of the pollutant gas CO on the B12P12 nanocage surface. The B3LYP and M062X functionals with a 6-31g+ basis set were used to determine the HOMO and LUMO energy levels, binding energies, and energy bond gaps of three potential configurations of CO on pristine B12P12. The results revealed that clean B12P12 had no or very little CO molecule adsorption. CO adsorption on Al and N doped B12P12 nanocage is explored with the same method and basis set to solve the flaw. The electronic and structural parameters, such as HOMO and LUMO energy levels, as well as binding energies of possible configurations, were calculated, and it was discovered that doped B12P12 with both Al and N atoms increased by about 1.7 percent with CO molecule, indicating increased Vander Waals attraction between CO and Al and N doped B12P12 nanocage.
Author (S) Details
Department of Chemistry, College of Basic Sciences, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University. Tehran, Iran.
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