مهدی اسرافیلی دیزجی

Minnesota functionals computations DFT/M06- 2X is carried out to study the adsorption and breakdown of formaldehyde (H 2 CO) on the top of a boron nitride nanostructure, B 12 N 12 , BNn. Two chemical and physical adsorption types and two reaction routes are recognized. The electrical properties of the nanostructure can be changed when the adsorption of H 2 CO occurs on the top of BNn. The routes of H 2 CO dissociation via breaking of the C–O and C–H bonds are investigated. For the H 2 CO dis- sociation on the top of B 12 N 12 , the rate determining step follows the reaction CH 2 O ? CHO ? H. The computa- tions suggest that the C–H bond cleavage is the most desirable route on the top of BNn.