CO Separation from H-2 via Hydrate Formation in Single-Walled Carbon Nanotubes
CO Separation from H-2 via Hydrate Formation in Single-Walled Carbon Nanotubes
复制标题
通过单壁碳纳米管中水合物的形成从 H-2 中分离 CO
DOI：
10.1021/acs.jpclett.6b02443
复制
发表时间：
2016
影响因子：
5.7
通讯作者：
Zeng Xiao Cheng
中科院分区：
文献类型：
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作者：
Zhao Wenhui;Francisco Joseph S.;Zeng Xiao Cheng
氢是一种不产生温室气体或其他有害排放物的替代燃料。然而，工业制氢总是含有一小部分一氧化碳（CO）（~ 0.5-2%），必须将其去除以用于燃料电池。在这里，我们提供了分子动力学模拟证据，证明在环境压力下，通过在单壁碳纳米管（SW-CNTs）内形成准一维（Q1D）笼形水合物，CO与h2o2容易分离。在常压下，SW-CNTs浸泡在CO（或H2）水溶液中，可自发形成SW-CNTs中的Q1D CO（或H2）笼形物。更有趣的是，对于CO/ h2水溶液，在SW-CNTs内部的八角形或非角形冰纳米管中，CO对h2的高度优先吸附发生。这些结果表明，在SW-CNTs内形成Q1D水合物是一种可行且安全的分离CO和H2的方法，可用于燃料电池中的氢净化。
Hydrogen is an alternative fuel without generating greenhouse gas or other harmful emissions. Industrial hydrogen production, however, always contains a small fraction of carbon monoxide (CO) (∼0.5–2%) that must be removed for use in fuel cells. Here, we present molecular dynamics simulation evidence on facile separation of CO from H2at ambient pressure via the formation of quasi-one-dimensional (Q1D) clathrate hydrates within single-walled carbon nanotubes (SW-CNTs). At ambient pressure, Q1D CO (or H2) clathrates in SW-CNTs are formed spontaneously when the SW-CNTs are immersed in CO (or H2) aqueous solution. More interestingly, for the CO/H2aqueous solution, highly preferential adsorption of CO over H2occurs within the octagonal or nonagonal ice nanotubes inside of SW-CNTs. These results suggest that the formation of Q1D hydrates within SW-CNTs can be a viable and safe method for the separation of CO from H2, which can be exploited for hydrogen purification in fuel cells.