Theoretical investigation of oxidation of No (cas 136055-64-6) (No (cas 136055-64-6) + ½ O2 → No (cas 136055-64-6)2) on surfaces of nickel-doped naNo (cas 136055-64-6)cages (Ni–C60 and Ni–B30N30)

Add time:08/30/2019    Source:sciencedirect.com

In present study, the No (cas 136055-64-6) 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.

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