High reactivity of metal-free nitrogen-doped carbon nanotube for the C–H activation

Nitrogen-doped carbon nanomaterials: To the mechanism of growth, electrical conductivity and application in catalysis

“…Furthermore, a positive charge (+0.229) is induced on the carbon atoms located near the negatively charged nitrogen atoms, thus also facilitating the adsorption of oxygen. This group of researchers calculated the activation energy of the C H bond by the oxygen adsorbed on the N-CNTs surface [87]. The obtained values of 25.8 kcal/mol (N-CNTs-O 2 ) and 24.8 kcal/mol (N-CNTs-O) are comparable with the activation energies of C H bond by the oxygen adsorbed on noble metals, which are known to be highly active in the oxidation of hydrocarbons.…”

Substitutional Doping of Carbon Nanotubes with Heteroatoms and Their Chemical Applications

“…[47] The activity was related to the amount of pyridinic nitrogen incorporated in the CNT lattice. [51] O 2 is adsorbed at the carbon atom that neighbors the nitrogen atom on the surface of NCNT, and the activated oxygen atoms can react with CH 4 to generate CH 3 OH as the product. [48] They further suggested the electron transfer in graphene sheets played an important role, and thus, one could enhance the activity of CNTs by nitrogen doping.…”

Computational algorithms for fast-building 3D carbon nanotube models with defects

“…The use of defective nanotubes as an environmental protective agent has been studied using the B3LYP/6-31G(d) method [19]. An interesting application of CNTs with defects involved nitrogen-doped carbon nanotubes used for C H activation [20,21]. Functionalized [22,23], or doped, nanotubes with a particular distribution of dopants can be useful in many fields and need to be further researched.…”