A DFT Study on Adsorption Behavior of CO on Pristine and Doped \(B_{12}P_{12}\) Nanocage

Abstract

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 none 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.