Nanoporous carbon oxynitride and its enhanced lithium-ion storage performance

Heteroatom doped nanomaterials are reported to be excellent electrodes for energy storage and conversion applications. However, the introduction of these heteroatoms in materials such as carbon nitride is quite challenging owing to the poor thermodynamic stability of these atoms in the carbon matrix. In this report, we demonstrate the single-step approach for the preparation of highly ordered nanoporous carbon oxynitride (O-MCN) materials with tailored pore sizes by employing carbohydrazide as a single C, N, O precursor using nano-templating approach. Experimental characterization of the O-MCN confirms oxygen doping in C-N framework. Density functional theory (DFT) calculations demonstrate that the O-MCN optimized with AB type bilayer structure can adsorb nine Li ions per unit cell with mild Li-ion binding energy value of 5.16 eV. The synthesized O-MCN materials are firstly applied in Li-ion batteries as anode materials. The optimized O-MCN displays 2.5 times higher reversible capacity than that of non-porous g-C3N4 with remarkable stability in the long run in the Li-ion battery.