论文标题
2D卟啉：一种新的纳米多孔材料
2D Porphyrazine: A New Nanoporous Material
论文作者
论文摘要
晶体微孔材料是由小于2 nm的互连孔形成的固体。通常，它们具有对于多功能应用，例如催化，气体吸附和能量存储的大型表面积。在目前的工作中，我们提出了一种新的基于卟啉的2D纳米孔晶体，称为2D卟啉（2DP），该水晶是由拓扑组装H $ _ {5} $ C $ _ {13} $ _ {13} $ n $ _ {4} $ porphyrins形成的。我们已经考虑了其单层，双层和分子晶体（大量）排列。我们进行了DFT计算以研究2DP的结构和电子特性。结果表明，2DP是非常稳定的结构，直接带隙为0.65 eV，可见范围内显着的光学吸收。 2DP对锂原子表现出令人满意的亲和力。模拟还显示了氮原子之间质子转移的存在。这是关于2D晶体中位点特异性氢交换过程的第一个报告。
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.
