|
Title
|
Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study
|
|
Type
|
JournalPaper
|
|
Keywords
|
Formaldehyde; Nanostructure; B12N12; Adsorption; Decomposition
|
|
Abstract
|
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.
|
|
Researchers
|
Akram Hosseinian (Fifth Researcher), Mehdi D. Esrafili (Fourth Researcher), Sima Aliabadi (Third Researcher), Elaheh Ahmadi (Second Researcher), (First Researcher)
|