Abstract

Leila Hojatkashani

DOI : http://dx.doi.org/10.13005/ojc/310429

Adsorption of the pollutant gas CO on B₁₂P₁₂ nanocage surface is studied through density functional calculations. HOMO and LUMO energy levels ,binding energies and  energy bond gaps of three possible configurations of CO on pristine B₁₂P₁₂  has been calculated by means of B3LYP and M062X functional with 6-31g⁺ basis set.The results showed that there is no or very slight adsorption of CO molecule by pristine B₁₂P₁₂.To overcome the fault, CO adsorption is investigated on Al and N doped B₁₂P₁₂ nanocage with the same method and basis set.The electronic and structural parameters like HOMO and LUMO energy levels and binding energies of possible configurations are calculated and showed that doped B₁₂P₁₂ with both Al and N atoms have increased about % 1.7 with CO molecule which also indicates more Vander Waals attraction between CO and Al and N doped B₁₂P₁₂ nanocage.

Adsorption; CO on pristine

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