  Crystalline microporous materials are solids formed by interconnected pores
of less than 2 nm in size. Typically, they possess large surface areas
desirable for versatile applications such as catalysis, gas adsorption, and
energy storage. In the present work, we propose a new porphyrin-based 2D
nanoporous crystal, named 2D Porphyrazine (2DP), which is formed by topological
assembling H$_{5}$C$_{13}$N$_{4}$ porphyrins. We have considered its monolayer,
bi-layer, and molecular crystal (bulk) arrangements. We carried out DFT
calculations to investigate 2DP structural and electronic properties. Results
show that 2DP is a very stable structure with a direct bandgap of 0.65 eV and
significant optical absorption in the visible range. 2DP exhibited satisfactory
affinity to lithium atoms. Simulations also showed the existence of proton
transfer between nitrogen atoms. It is the first report on the site-specific
hydrogen exchange process in 2D crystals.
