NDLI: DFT calculations on the catalytic oxidation of CO over Si-doped (6,0) boron nitride nanotubes

Content Provider	Springer Nature Link
Author	Esrafili, Mehdi D. Saeidi, Nasibeh
Copyright Year	2015
Abstract	The oxidation of carbon monoxide (CO) is important for a series of technological and environmental applications. In this work, the catalytic oxidation of CO on Si-doped (6,0) boron nitride nanotubes (BNNTs) is investigated by using density functional theory calculations. Reaction barriers and corresponding thermodynamic parameters were calculated using the M06-2X, B3LYP and wB97XD density functionals with 6-31G* basis set. Our results indicate that a vacancy defect in BNNT strongly stabilizes the Si adatom and makes it more positively charged. This charging enhances the adsorption of reaction gases (O$_{2}$ and CO) and results in the change of the electronic structure properties of the tube. The calculated barrier of the reaction CO + O$_{2}$ → CO$_{2}$ + O$_{ads}$ on Si-doped BNNTs following the Langmuir–Hinshelwood is lower than that on the traditional noble metal catalysts. The second step of the oxidation would be the Eley–Rideal reaction (CO + O$_{ads}$ → CO$_{2}$) with an energy barrier of about 1.8 and 10.1 kcal/mol at M06-2X/6-31G* level. This suggests that the CO oxidation catalyzed by the Si-doped BNNTs is likely to occur at the room temperature. The results also demonstrate that the activation energies and thermodynamic quantities calculated by M06-2X, B3LYP and wB97XD functionals are consistent with each other.
Starting Page	595
Ending Page	604
Page Count	10
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	27
Issue Number	2
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2015-04-29
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	CO oxidation DFT Single vacancy BNNT Energy barrier Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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