چکیده
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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.
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