Ashraf, Muhammmad Aqeel and Liu, Zhenling and Najafi, Meysam (2020) DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0)). Russian Journal of Physical Chemistry B, 14 (2). pp. 217-221. ISSN 1990-7931, DOI https://doi.org/10.1134/S1990793120020189.
Full text not available from this repository.Abstract
The Cr-carbon nanotubes and Cr-boron nitride nanotubesas novel catalysts were used to find out the details of mechanisms of CN oxidation. The oxidation of CN molecule can process via Cr-CNT and Cr-BNNT catalysts through the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. The CN molecule joins to Cr atom and Cr-surface- and Cr-surface-O* are created as important intermediate structures with low barrier energies. The cis-Cr-surface-OCNO* complex according to ER mechanisms more stable than four-elements-ring complex in LH mechanism, approximately 0.09 and 0.11 eV, respectively. In LH pathway, total activity was bounded by irretrievable adsorption of OCN molecules in Cr atom of Cr-CNT and Cr-BNNT. In ER pathway, two OCN molecules are released at normal temperature. The catalytic capabilities of Cr-CNT and Cr-BNNT to oxidation of CN molecule were demonstrated in this study.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | DFT; CN oxidation; Catalyst; ER mechanism; LH mechanism; Nanostructure; Chromium (Cr) |
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
| Depositing User: | Ms Zaharah Ramly |
| Date Deposited: | 05 Oct 2023 02:04 |
| Last Modified: | 05 Oct 2023 02:04 |
| URI: | http://eprints.um.edu.my/id/eprint/36833 |
Actions (login required)
 |
View Item |
