纳米孔
材料科学
单层
微型多孔材料
卟啉
吸附
带隙
吸收(声学)
Crystal(编程语言)
化学物理
纳米技术
光化学
物理化学
光电子学
化学
计算机科学
复合材料
程序设计语言
作者
Raphael M. Tromer,Marcelo Lopes Pereira,Luiz Antônio Ribeiro,Douglas S. Galvão
标识
DOI:10.1016/j.physe.2023.115705
摘要
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.
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