Zarabadi-Poor Pezhman, Rocha-Rinza Tomás
Institute of Chemistry, National Autonomous University of Mexico, Circuito Exterior, Ciudad Universitaria Delegación Coyoacán C.P. 04510 Mexico City Mexico
CEITEC - Central European Institue of Technology, Masaryk University Kamenice 5 CZ-62500 Brno Czechia
RSC Adv. 2018 Apr 17;8(26):14144-14151. doi: 10.1039/c8ra01408f.
Emission of CO is considered as one of the sources of global warming. Besides its currently inevitable production several processes such as fuel consumption, it also exists in some other gaseous mixtures like biogas. Separation of carbon dioxide using solid adsorbents, for example porous coordination polymers and metal-organic frameworks, is an interesting active area of separation science. In particular, we performed detailed molecular simulations to investigate the response of a recently reported cobalt-based, pillared-layer, porous polymer on the CO separation from biogas, natural gas, and flue gas. The effect of the coordinated water molecules to the open metal sites on the corresponding properties was studied and revealed enhanced results even in comparison with HKUST-1. Additionally, our results provide insights on the role of -NO groups on the applications examined herein. Overall this study offers valuable insights about secondary building units of the examined materials which we expect to prove useful in the enhancement of carbon dioxide separation and capture.
一氧化碳的排放被认为是全球变暖的来源之一。除了目前在燃料消耗等一些不可避免的生产过程中会产生一氧化碳外，它还存在于一些其他气体混合物中，如沼气。使用固体吸附剂（例如多孔配位聚合物和金属有机框架）分离二氧化碳是分离科学中一个有趣的活跃领域。特别是，我们进行了详细的分子模拟，以研究一种最近报道的钴基柱状层多孔聚合物对从沼气、天然气和烟道气中分离一氧化碳的响应。研究了配位水分子对开放金属位点的相应性质的影响，结果表明，即使与HKUST-1相比，该聚合物的性能也有所增强。此外，我们的结果还揭示了 -NO 基团在本文所研究应用中的作用。总体而言，这项研究为所研究材料的二级结构单元提供了有价值的见解，我们期望这些见解将有助于提高二氧化碳的分离和捕获效率。
