Boron doped carbon nanomaterials - synthesis, characterization and their DFT study

Carbon nanomaterials, like graphene and carbon nanotubes are exotic materials due to their unique physical and chemical properties. Doping of heteroatoms on these materials effectively provides a route to tune their physicochemical properties towards specific applications such as catalysis, gas storage and sensing. Heteroatoms, such as boron, nitrogen, oxygen and sulphur can be used as dopants to tune the properties of carbon nanomaterials. In present study, boron doped carbon nanotubes (BCNTs) have been synthesized by Floating Catalysed Chemical Vapour Deposition(FCCVD) method using ethanol, boric acid and ferrocene as carbon(C) and boron(B) source and catalyst precursor respectively. Reaction rate and kinetics have been studied at the temperature range of 800-1050°C. Activation energy of the reaction found as 42.168 kJmol^-1. Raman spectroscopy and X-ray photoelectron spectroscopy (XPS) have been studied for the characterization of BCNTs materials to understand the defect in the lattice and atomic percentage on the surface. In Raman spectra, D-peak (defect) and G-peak (graphitic nature) were observed in the range of 1345-1355 cm^-1 and 1575-1590 cm^-1. 1.798-2.752 boron atomic percentage was also found in XPS. Also Thermogravimetric studies has been carried out to check the thermal stability and purity of the doped materials. Apart from this geometry and energy parameters have been optimized by using Density Functional Theory (on the basis of Turbomole quantum chemistry program) of the bare CNT and boron doped CNTs for the further study. (author)