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Generating Sub-nanometer Pores in Single-Layer MoS2 by Heavy-Ion Bombardment for Gas Separation: A Theoretical Perspective
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2018-07-31 00:00:00 , DOI: 10.1021/acsami.8b10569 Kedi Yin 1, 2 , Shengxi Huang 3, 4 , Xiaofei Chen 1 , Xinwei Wang 5 , Jing Kong 3 , Yan Chen 2 , Jianming Xue 1
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2018-07-31 00:00:00 , DOI: 10.1021/acsami.8b10569 Kedi Yin 1, 2 , Shengxi Huang 3, 4 , Xiaofei Chen 1 , Xinwei Wang 5 , Jing Kong 3 , Yan Chen 2 , Jianming Xue 1
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Single-layer molybdenum disulfide (MoS2) filters with nanometer-size pores have attracted great attention recently due to their promising performance for membrane separation. Generating nanopores in MoS2 controllably, however, is still a challenging task, which greatly limits the real application of MoS2 filters. In this work, the pore forming process in single-layer MoS2 by heavy-ion bombardment was investigated in detail using molecular dynamics simulations. We found that pores with sub-nanometer size (0.6–1.2 nm) can be created in the MoS2 sheet by single-ion bombardment, with a probability as high as 0.8 pores per incident ion. The size and shape of the nanopore can be tuned controllably by adjusting bombardment parameters. Furthermore, the performance of the MoS2 filter with these sub-nanometer-size pores for separation of He, Ne, H2, Ar, and Kr gases was evaluated by density functional theory-based first-principles calculations. The MoS2 filter was found to show much higher selectivity for separating H2/He and He/Ne than that reported for graphene and other membranes. Such high selectivity was attributed to the interaction between gases and the charged edge of pores in MoS2. Our results suggest the potential application of ion beam technology in single-layer MoS2 for membrane separation.
中文翻译：
重离子轰击在单层MoS 2中产生亚纳米孔的气体分离理论研究
具有纳米孔的单层二硫化钼（MoS 2）过滤器由于其在膜分离方面的良好前景，最近引起了极大的关注。然而，可控地在MoS 2中生成纳米孔仍然是一项艰巨的任务，这极大地限制了MoS 2过滤器的实际应用。在这项工作中，使用分子动力学模拟详细研究了重离子轰击在单层MoS 2中形成孔的过程。我们发现，在MoS 2中可以形成亚纳米尺寸（0.6–1.2 nm）的孔通过单离子轰击形成单层板，每个入射离子的概率高达0.8个孔。纳米孔的大小和形状可以通过调节轰击参数来控制。此外，通过基于密度泛函理论的第一原理计算，评估了具有这些亚纳米级孔的MoS 2过滤器用于分离He，Ne，H 2，Ar和Kr气体的性能。发现MoS 2过滤器显示出的分离H 2 / He和He / Ne的选择性比报道的石墨烯和其他膜更高。如此高的选择性归因于气体与MoS 2中孔隙的带电边缘之间的相互作用。我们的结果表明离子束技术在单层MoS 2膜分离中的潜在应用。
更新日期：2018-07-31
中文翻译：
重离子轰击在单层MoS 2中产生亚纳米孔的气体分离理论研究
具有纳米孔的单层二硫化钼（MoS 2）过滤器由于其在膜分离方面的良好前景，最近引起了极大的关注。然而，可控地在MoS 2中生成纳米孔仍然是一项艰巨的任务，这极大地限制了MoS 2过滤器的实际应用。在这项工作中，使用分子动力学模拟详细研究了重离子轰击在单层MoS 2中形成孔的过程。我们发现，在MoS 2中可以形成亚纳米尺寸（0.6–1.2 nm）的孔通过单离子轰击形成单层板，每个入射离子的概率高达0.8个孔。纳米孔的大小和形状可以通过调节轰击参数来控制。此外，通过基于密度泛函理论的第一原理计算，评估了具有这些亚纳米级孔的MoS 2过滤器用于分离He，Ne，H 2，Ar和Kr气体的性能。发现MoS 2过滤器显示出的分离H 2 / He和He / Ne的选择性比报道的石墨烯和其他膜更高。如此高的选择性归因于气体与MoS 2中孔隙的带电边缘之间的相互作用。我们的结果表明离子束技术在单层MoS 2膜分离中的潜在应用。
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