Theoretical investigation of oxidation of NO (NO + ½ O → NO) on surfaces of nickel-doped nanocages (Ni-C and Ni-BN).

Author(s) Niu, H.; Sun, L.; Xu, Y.; Najafi, M.
Journal J Mol Graph Model
Date Published 2019 Sep
Abstract

In present study, the NO oxidation on Ni-carbon nanocage and Ni-boron nitride nanocage surfaces was investigated. The Ni-C and Ni-BN catalysts can oxidize the NO molecule by Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. In this study, the NO molecule was joined to Ni atom of the Ni-surface-O* and Ni-surface-O* to generate the intermediates with low barrier energies. It can be concluded that the cis-Ni-surface-ONOO* complex in the ER pathway is more stable than four-elements-ring complex in LH pathway ca 0.06 and 0.08 eV, respectively. In the LH pathway, the studied catalysts were deactivated by irreversible absorption of NO molecules in Ni atoms of Ni-C and Ni-BN. In contrast, in the ER pathway two NO molecules were released in the normal temperature. In this study, the abilities of the Ni-C and Ni-BN to oxidation of NO molecule was demonstrated. Finally, the systematic scheme to design of metal-doped nano-catalysts to oxidation of toxic gases was proposed.

DOI 10.1016/j.jmgm.2019.06.010
ISSN 1873-4243
Citation Niu H, Sun L, Xu Y, Najafi M. Theoretical investigation of oxidation of NO (NO + ½ O → NO) on surfaces of nickel-doped nanocages (Ni-C and Ni-BN). J Mol Graph Model. 2019;91:140-147.