A uniformly porous 2D CN (1 : 1) network predicted by first-principles calculations

Abstract

A novel 2D structure composed only of carbon and nitrogen elements at the molar ratio of 1 : 1 is predicted by first-principles calculations. The basic structural units are 1,3,5-triazine molecules which trimerize and polymerize into a 2D network of semiconductor nature. Six triazine units comprise a hollow hexagon with a van der Waals hole diameter of about 2.4 Å, which is suitable for H₂ separation from larger molecules. Metal atoms of various sizes can strongly bind over the polynitrogen pore, which suggests that the 2D network is an ideal support for single-atom catalysis.