Removal of NO with silicene: a DFT investigation

Abstract

NO can be adsorbed onto silicene and then reduced into N2via a dimer mechanism.

Silicene: Recent theoretical advances

“…[164][165][166] Two dissociation mechanisms for NO have been proposed. 167 One is a direct breaking of the N-O bond with an energy barrier of 0.47 eV and a subsequent formation of Si-O and Si-N bonds. The other is the formation of a (NO) 2 dimer and subsequent decomposition into N 2 and two O atoms bonded with Si (energy barrier of 0.45 eV).…”

Competition between Pauli Exclusion and H-Bonding: H2O and NH3 on Silicene

“…14−16 Remarkably, the binding energies of NO 2 , O 2 , and SO 2 on silicene are greater than 1 eV. 14,15,17 In some extent, it can be explained from the strength of formed π-orbital network of these two materials. In silicene (graphene), the π bond originates from the overlapping of 3p z (2p z ) electrons.…”

“…Nevertheless, recent studies indicate that silicene possesses higher chemical reactivity to foreign atoms and molecules. For example, the metal atoms were reported to have stronger binding strength on silicene. − In particular, the binding energy of Au atom is about 23 times greater than that on graphene. , Some common gas molecules, like NH 3 , NO, NO 2 , SO 2 , and O 2 were chemically inert to graphene, − but all of them tend to chemisorption on silicene. − Remarkably, the binding energies of NO 2 , O 2 , and SO 2 on silicene are greater than 1 eV. ,, In some extent, it can be explained from the strength of formed π-orbital network of these two materials. In silicene (graphene), the π bond originates from the overlapping of 3 p z (2 p z ) electrons.…”

Two‐Dimensional Silicon for (Photo)Catalysis

“…Xu et al revealed the potential of silicene in NO removal utilizing DFT calculations. [ 53 ] Two mechanisms for NO reduction on silicene were provided: a direct dissociation mechanism and a dimer mechanism. The former mechanism was characterized as the direct breaking of the NO bond.…”

“…The latter was identified to undergo a (NO) 2 dimer formation on silicene, which then decomposed into N 2 O + O ad or N 2 + 2O ad . [ 53 ] Itahara et al were the first to demonstrate the application of Si‐based nanomaterials for photocatalytic decomposition of nitrogen monoxiede (NO). [ 54 ] The synthesized nanocomposites composed of Si nanoflakes and metallic particles showed a wide light absorption range spanning 200–2000 nm ( Figure a).…”