Lee Han Myoung, Youn Il Seung, Saleh Muhammad, Lee Jung Woo, Kim Kwang S
Center for Superfunctional Materials, Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), Ulsan 689-798, Korea.
Phys Chem Chem Phys. 2015 Apr 28;17(16):10925-33. doi: 10.1039/c5cp00673b.
The CO2 capturing and sequestration are of importance in environmental science. Understanding of the CO2-interactions with various functional molecules including multi-N-containing superbases and heteroaromatic ring systems is essential for designing novel materials to effectively capture the CO2 gas. These interactions are investigated using density functional theory (DFT) with dispersion correction and high level wave function theory (resolution-of-identity (RI) spin-component-scaling (scs) Möller-Plesset second-order perturbation theory (MP2) and coupled cluster with single, double and perturbative triple excitations (CCSD(T))). We found intriguing molecular systems of melamine, 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD), 7-azaindole and guanidine, which show much stronger CO2 interactions than the well-known functional systems such as amines. In particular, melamine could be exploited to design novel materials to capture the CO2 gas, since one CO2 molecule can be coordinated by four melamine molecules, which gives a binding energy (BE) of ∼85 kJ mol(-1), much larger than in other cases.
二氧化碳的捕获与封存对环境科学至关重要。了解二氧化碳与各种功能分子（包括多氮超碱和杂芳环体系）之间的相互作用，对于设计有效捕获二氧化碳气体的新型材料至关重要。利用含色散校正的密度泛函理论（DFT）以及高水平波函数理论（恒等式分辨率（RI）自旋分量标度（scs）莫勒-普列塞特二阶微扰理论（MP2）和含单、双及微扰三激发的耦合簇理论（CCSD(T)））对这些相互作用进行了研究。我们发现了三聚氰胺、1,5,7-三氮杂双环[4.4.0]癸-5-烯（TBD）、7-氮杂吲哚和胍等有趣的分子体系，它们与二氧化碳的相互作用比胺等著名功能体系要强得多。特别是，三聚氰胺可用于设计捕获二氧化碳气体的新型材料，因为一个二氧化碳分子可与四个三聚氰胺分子配位，其结合能（BE）约为85 kJ mol⁻¹，远高于其他情况。
