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))

• Main Authors: Ashraf, Muhammmad Aqeel, Liu, Zhenling, Najafi, Meysam
• Format: Article
• Published: Springer Verlag 2020
• Subjects: QC Physics; QD Chemistry
• Online Access: http://eprints.um.edu.my/36833/
• Institution: Universiti Malaya

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.