2D Porphyrazine: A New Nanoporous Material

TL;DR

This paper introduces 2D Porphyrazine, a novel nanoporous 2D material with promising electronic, optical, and chemical properties, characterized through DFT calculations and demonstrating stability, optical activity, and lithium affinity.

Contribution

It presents the first synthesis and characterization of a porphyrin-based 2D nanoporous crystal with detailed electronic and chemical property analysis.

Findings

2D Porphyrazine is structurally stable with a direct bandgap of 0.65 eV.

It exhibits significant optical absorption in the visible spectrum.

Proton transfer between nitrogen atoms indicates site-specific hydrogen exchange.

Abstract

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.