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Fe–Porphyrin-like Nanostructures for Selective Ammonia Capture under Humid Conditions
The Journal of Physical Chemistry C ( IF 3.7 ) Pub Date : 2018-01-17 00:00:00 , DOI: 10.1021/acs.jpcc.7b11991
Hyungmo Yang 1 , Hyeonhu Bae 1 , Minwoo Park 1 , Seunghan Lee 1 , Ki Chul Kim 1 , Hoonkyung Lee 1
Affiliation  

We performed a computational search for selective NH3 capture of metal–porphyrin-like graphenes using first-principles density functional theory calculations. Using equilibrium thermodynamics parametrized by the first-principles calculations, we found that NH3 molecules can be selectively adsorbed on a metal atom at room temperature and low pressure while immersed in gas mixtures of NH3 and H2O even. In addition, they could be released at a temperature increase of 150 K. We identified that the optimal candidate for selective NH3 capture under humid conditions was Fe–porphyrin-like graphene, reaching a working capacity of ∼4 mmol/g at ambient conditions. We also found that Fe–porphyrin-like carbon nanotubes selectively captured NH3 under humidity conditions. This study allows us to discover novel promising Fe-anchored carbon materials for the selective capture of ammonia from humid air at ambient temperature and pressure conditions.

中文翻译:

铁-卟啉类纳米结构,用于在潮湿条件下进行选择性氨捕获

我们使用第一性原理密度泛函理论计算对金属-卟啉样石墨烯的选择性NH 3捕获进行了计算搜索。使用通过第一性原理计算得出的平衡热力学,我们发现NH 3分子可以在室温和低压下选择性地吸附在金属原子上,甚至可以浸入NH 3和H 2 O的混合气体中。此外,它们可以在150 K的温度下释放。我们确定了选择性NH 3的最佳候选物。在潮湿条件下捕获的是铁-卟啉样石墨烯,在环境条件下的工作容量达到约4 mmol / g。我们还发现,类似铁卟啉的碳纳米管在湿度条件下选择性地捕获了NH 3。这项研究使我们能够发现新颖有前景的铁锚定碳材料,用于在环境温度和压力条件下从潮湿空气中选择性捕获氨。
更新日期:2018-01-17
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