مشخصات پژوهش

عنوان	Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	Formaldehyde; Nanostructure; B12N12; Adsorption; Decomposition
چکیده	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.
پژوهشگران	اکرم حسینیان (نفر پنجم)، مهدی اسرافیلی دیزجی (نفر چهارم)، سیما علی آبادی (نفر سوم)، الهه احمدی (نفر دوم)، اسماعیل وصالی (نفر اول)