Bottom-Up Synthesis of Carbon Materials with an Exceptionally High Percentage of Pentagons or Tertiary Nitrogen by Brominating Precursors

Bottom-up synthesis of pyridinic nitrogen-doped carbon materials from brominated two-fused-ring aromatics at low carbonization temperatures

“…Infrared (IR) and Raman spectra, formation energies, and orbital energies were calculated using Gaussian 16 (condition: B3LYP/6-31G(d) integral=grid=ultrafine) [35]. After the structures were optimized, the harmonic vibrational frequency analysis was conducted to obtain IR and Raman spectra using the command of "freq=Raman", and the population analysis was conducted to obtain XPS spectra using a command of "pop=full gfprint" in a similar way to our previous works [10][11][12][25][26][27]31,36,37]. The scaling factors for IR and Raman were 0.96 + 15 for the range below 1000 cm -1 , 0.96 + 20 for the range of 1000-2300 cm -1 , and 0.96-30 for the range above 2300 cm -1 .…”

“…Bromination of precursors is one of the most used methods to enhance the reactivity of the precursor, but the carbonization of brominated precursors is generally synthesized on metal substrates which work as catalysts [28][29][30]. Our group has conducted the carbonization of brominated precursors with basal N and the bromination of precursors with basal N significantly improved the reactivity of edges without lowering the percentage of basal N after carbonization [31]. However, carbon materials with controlled pyridinic N have not been prepared by the carbonization of the brominated precursor.…”