Bottom-up fabrication of triazine-based frameworks as metal-free materials for supercapacitors and oxygen reduction reaction.

Doping porous carbon materials with heteroatoms is an effective approach to enhance the performance in the areas of supercapacitors and the oxygen reduction reaction (ORR). However, most traditional heteroatom-doped metal-free porous carbon materials have random structures and pore distributions with high uncertainty, which is harmful for a deep understanding of supercapacitors and the ORR mechanism. Basing on the molecular design, a series of N, O co-doped porous carbon frameworks (-PYPZs) has been prepared through the template-free trimerization of cyano groups from our designed and synthesized 2,8-bis(4-isocyanophenyl)-2,3,7,8-tetrahydropyridazino[4,5-g]phthalazine-1,4,6,9-tetraone (PYPZ) monomer and subsequent ionothermal synthesis, which has the advantage that the type, position, content of the heteroatom and the pore structure in the porous carbon material can be regulated.

Atomistic structure generation of covalent triazine-based polymers by molecular simulation.

The structures of amorphous materials are generally difficult to characterize and comprehend due to their unordered nature and indirect measurement techniques. However, molecular simulation has been considered as an alternative method that can provide molecular-level information supplementary to experimental techniques. In this work, a new approach for modelling the atomistic structures of amorphous covalent triazine-based polymers is proposed and employed on two experimentally synthesized covalent triazine-based polymers.