Theoretical investigation of oxidation of NO (NO + ½ O2 → NO2) on surfaces of nickel-doped nanocages (Ni-C60 and Ni-B30N30)

J Mol Graph Model. 2019 Sep:91:140-147. doi: 10.1016/j.jmgm.2019.06.010. Epub 2019 Jun 15.

Abstract

In present study, the NO oxidation on Ni-carbon nanocage and Ni-boron nitride nanocage surfaces was investigated. The Ni-C60 and Ni-B30N30 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-O2* 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 NO2 molecules in Ni atoms of Ni-C60 and Ni-B30N30. In contrast, in the ER pathway two NO2 molecules were released in the normal temperature. In this study, the abilities of the Ni-C60 and Ni-B30N30 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.

Keywords: Catalyst; DFT; ER mechanism; LH mechanism; NO oxidation; Nanostructure; Nickel (Ni).

MeSH terms

  • Adsorption
  • Boron Compounds / chemistry*
  • Fullerenes / chemistry*
  • Models, Molecular*
  • Nickel / chemistry*
  • Nitric Oxide / chemistry*
  • Oxidation-Reduction
  • Thermodynamics

Substances

  • Boron Compounds
  • Fullerenes
  • boron nitride
  • Nitric Oxide
  • Nickel