Can Nitride-boron Nanocage Sense or Capture Carbon Monoxide? A Density Functional Theory Study

Using first principles calculations, we have investigated the adsorption of CO molecule on boron-nitride nanocage (BN)36 as a adsorbent. Our calculations were performed at the B3LYP level of density functional Theory along with standard split valence basis set 6-31G*. By examining the molecular orbitals and binding energies our results indicate that B36N36 is not sensitive to carbon monoxide and just a physical adsorption occurs.

کلیدواژه ها:

greenhouse gas ، (BN)n cluster ، Inorganic fullerene ، carbon monoxide ، density functional theory