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A phosphorus and nitrogen co-doped carbon material (PNDC) was synthesized from aminated tannin and polyphosphoric acid by a rapid and highly efficient microwave synthetic technique. X-ray photoelectron spectroscopy study was useful in the identification of nitrogen and phosphorous environments in a sp 2 hybridized carbon lattice. The PNDC was found to be a porous material with a surface area of 433 m 2 g −1 . PNDC sample exhibited excellent thermal stability and the Raman spectroscopic studies were used for analyzing defects in the sp 2 hybridized carbon lattice. This material has promising electrochemical applications, especially for catalyzing oxygen reduction reaction in fuel cells and for charge storage in supercapacitors. The oxygen reduction capability of PNDC was investigated in 0.1 M KOH solution, and rotating disk and ring disk electrode studies were performed to identify the mechanism of oxygen reduction. The capacitative behavior of the PNDC was investigated in 6 M KOH and specific capacitance was determined to be 161 F g −1 due to the electric double layer charge storage phenomenon. [ABSTRACT FROM AUTHOR]

Abstract: First-principle calculations using quantum-mechanical density functional theory are carried out to study nitrogen incorporation in amorphous carbon, in which the structural models from liquid quench containing 64 atoms are introduced. The properties simulated for N incorporated amorphous carbon are in agreement with the available experimental results. The topological and electronic properties for nitrogen incorporation structures with various densities are investigated, and it is found that the bonding configuration of nitrogen atoms strongly depends on the density and the nitrogen concentration in the network. The simulations provide a qualitative support for a low nitrogen doping efficiency observed in the experiment since no true doping (N atoms substitutionally occupy C sites, leading to a donor level below conduction band mobility edge E c ) exists in any cases studied. For the tetrahedral amorphous carbon (at density of 2.9 g/cm3) with a low concentration of nitrogen (1.6 at% and 3.2 at%), the incorporated N atoms are found to adopt the auto-compensated sites or to be in threefold coordination. In particular, a new threefold C defect is found, which is introduced by nitrogen auto-compensation. Nitrogen incorporated amorphous carbon (2.0 g/cm3) leads to the formation of a graphite-like structure with twofold nitrogen coordination. [Copyright &y& Elsevier]