An update on the mechanism of the graphene–NO reaction

摘要: Cognizant of the key experimental facts from studies carbonaceous solids ranging soot to graphite, we performed a quantum chemistry study interaction NO monomer or dimer with one more zigzag sites. Thermodynamic and kinetic results were used examine two alternative mechanisms proposed in literature, compare them graphene–O2 reaction mechanism. The chemisorption stoichiometry similarities are striking; but differences, especially regarding intermediate role N2O, have important practical implications. Monomer on an isolated site is dead-end temporarily inhibiting process, similar that formation stable C–O surface complex reaction. When sites available, successive adsorption eventually leads N2O subsequent parallel reorientation first molecule. If three contiguous N2 CO principal products. Chemisorption provides straightforward path CO2 when available available. also feasible this case, both during desorption; phase it very sensitive details electron pairing processes.