Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study

A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets

“…24 Recent theoretical studies have demonstrated that the reactivity of SiCNTs and SiCNSs are better than CNTs due to the polar nature of Si-C bonds. 25,26 In addition, they are intrinsically appropriate for using as a gas sensor because of their semiconducting characteristic that is not dependant in their chirality or diameter. There are many theoretical and experimental studies performed on the ability of SiCNTs and SiCNSs toward the adsorption of toxic gas molecules.…”

“…This provides more active reaction sites than that of CNTs or doped carbon materials, which allow SiCNTs and SiCNSs to serve as efficient metal-free catalysts. 26,[30][31][32][33] Nowadays, the oxidation/reduction reaction of toxic gas molecules such as carbon monoxide (CO), nitrous oxide (N 2 O) or sulfur dioxide (SO 2 ), emitted from automobiles or industrial processes, plays a critical role in solving the growing environmental pollution problems. N 2 O is a greenhouse gas which can cause the acidic rain or photochemical smog, and lead to the depletion of the ozone layer.…”

Catalytic activity of silicon carbide nanotubes and nanosheets for oxidation of CO: a DFT study

“…This provides more active reaction sites than the amount present in CNTs or doped carbon materials, which allow SiCNTs to serve as feasible metal-free catalysts. [37][38][39][40] In this study, by density functional theory (DFT) calculations, we present the oxidation of CO by molecular O 2 on a finite-sized zigzag (6,0) SiCNT. The optimized structures and adsorption energies for the interaction of O 2 and CO molecules with the SiCNT surface are discussed in detail.…”

Porous Silicon Carbide (SiC): A Chance for Improving Catalysts or Just Another Active-Phase Carrier?

“…Theoretical studies conducted by Sun et al have shown that SiCNTs can take hydrogen atoms from ammonia borane (AB) through the interaction between protic and hydridic hydrogens of the exogenous molecule and the Lewis acid−base pair of the nanotube. 700 A series of in silico studies from the Iranian team of Esrafili and co-workers have additionally provided useful hints to the comprehension of the inherent potentialities of SiC nanostructures as metal-free catalysts for the adsorption/activation and conversion of other challenging molecules: from the dehydrogenation of hydrazine 701 and methylamine 702 and the related hydrogen production up to the ammonia 703 and formamide 704 decomposition. These fundamental studies offer a clear overview on the future applications of these materials as sustainable metal-free systems in key processes at the heart of renewable energy technology.…”