DFT Calculations of a Cubic B۴N۴ Cubane-Like Particle for CO Gas Adsorption

A cubic boron-nitride (B۴N۴) cubane-like model was investigated in this work for carbon monoxide (CO) gas adsorption through performing density functional theory (DFT) calculations. The parent model was optimized first to be prepared for participating in CO adsorption process. Next, bi-molecular models of B۴N۴ and CO were optimized, in which two models were obtained regarding the orientation of CO in C and O direction towards the B۴N۴ model. In addition to the optimized structures, molecular orbitals features were also obtained for the models regarding the highest occupied and the lowest unoccupied ones (HOMO and LUMO). Related features including other parameters in both quantitative values and qualitative representation were all obtained for the models. The results indicated that the proposed cubic B۴N۴ cubane-like model could work for sensing and removal purposes of CO gas, which could be detectable by means of infrared (IR) and ultra-violet (UV) spectroscopic measurements.

کلیدواژه ها:

Boron nitride ، Cubane ، Carbon monoxide ، Gas adsorption ، DFT