Yuliati Lilis, Anam Khairul, Brumby Paul E, Yasuoka Kenji
Department of Mechanical Engineering, Faculty of Engineering, Brawijaya University, Jl. MT Haryono 167, Malang 65145, Indonesia.
Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan.
Phys Chem Chem Phys. 2025 Jul 10;27(27):14597-14605. doi: 10.1039/d5cp01337b.
In this work, we performed molecular dynamics (MD) simulations to investigate CO capture from flue gases with boron nitride nanotubes (BNNTs) and BNNTs embedded inside a silicon nitride (SiN) membrane. The CO molecules preferentially fill and occupy the BNNTs over N molecules. The high selectivity of BNNTs to capture CO rather than N results in a large separation effect. It was found that the CO molecules within the BNNTs form an ordered solid structure. Further to this, we investigated how the separation performance may be enhanced by placing BNNTs inside a silicon nitride (SiN) membrane. The presence of the SiN membrane was found to alter the solid CO structures. This change is attributed to the resulting non-uniform electric field inside the BNNTs. The altered electrostatic and van der Waals interaction experienced by CO due to the presence of the SiN membrane leads to an enhancement of the previously mentioned separation effect. This work demonstrates the great potential for BNNTs, in particular those embedded in SiN membranes, for use in carbon capture applications.
在这项工作中，我们进行了分子动力学（MD）模拟，以研究使用氮化硼纳米管（BNNTs）以及嵌入氮化硅（SiN）膜内的BNNTs从烟道气中捕获CO的情况。与N分子相比，CO分子更倾向于填充并占据BNNTs。BNNTs捕获CO而非N的高选择性导致了较大的分离效果。研究发现，BNNTs内的CO分子形成了有序的固体结构。除此之外，我们还研究了将BNNTs置于氮化硅（SiN）膜内如何提高分离性能。结果发现，SiN膜的存在改变了固体CO结构。这种变化归因于BNNTs内部产生的不均匀电场。由于SiN膜的存在，CO所经历的静电和范德华相互作用的改变导致了上述分离效果的增强。这项工作证明了BNNTs，特别是嵌入SiN膜中的BNNTs在碳捕获应用中的巨大潜力。
