Luan Binquan, Elmegreen Bruce, Kuroda Marcelo A, Gu Zonglin, Lin Guojun, Zeng Shuming
IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, United States.
Department of Physics, Auburn University, Auburn, Alabama 36849, United States.
ACS Nano. 2022 Apr 26;16(4):6274-6281. doi: 10.1021/acsnano.2c00213. Epub 2022 Mar 24.
With growing concerns about global warming, it has become urgent and critical to capture carbon from various emission sources (such as power plants) and even directly from air. Recent advances in materials research permit the design of various efficient approaches for capturing CO with high selectivity over other gases. Here, we show that crown nanopores (resembling crown ethers) embedded in graphene can efficaciously allow CO to pass and block other flue gas components (such as N and O). We carried out extensive density functional theory-based calculations as well as classical and molecular dynamics simulations to reveal the energetics and dynamics of gas transport through crown nanopores. Our results highlight that the designed crown nanopores in graphene possess not only an excellent selectivity for CO separation/capture but also fast transport (flow) rates, which are ideal for the treatment of flue gas in power plants.
随着对全球变暖的担忧日益增加，从各种排放源（如发电厂）甚至直接从空气中捕获碳已变得紧迫且至关重要。材料研究的最新进展使得设计出各种高效方法成为可能，这些方法能够以高于其他气体的高选择性捕获一氧化碳。在此，我们表明嵌入石墨烯中的冠状纳米孔（类似于冠醚）能够有效地让一氧化碳通过并阻挡其他烟气成分（如氮气和氧气）。我们进行了基于密度泛函理论的广泛计算以及经典和分子动力学模拟，以揭示气体通过冠状纳米孔传输的能量学和动力学。我们的结果突出表明，石墨烯中设计的冠状纳米孔不仅对一氧化碳分离/捕获具有出色的选择性，而且具有快速的传输（流动）速率，这对于发电厂烟气处理而言是理想的。
