论文标题
通过在石墨烯纳米纤维中甲烷的阻塞中，从混合蒸气中选择性吸附二氧化碳
Selective adsorption of Carbon Dioxide from Mixed Vapors by Blockage of Methane in Graphene Nanoribbons
论文作者
论文摘要
我们以数值方式研究了Co $ _2 $和CH $ _4 $的混合物对石墨烯纳米式（NRS）覆盖的石墨底物的吸附。 NRS平坦，平行于石墨表面，在6至14Å之间的可变距离处。我们表明，NRS-Graphite基板是Co $ _2 $的有效过滤器。我们的研究基于分子动力学（MD）模拟。甲烷被认为是球形分子，二氧化碳表示为线性刚体。石墨被建模为连续材料，而NRS则是原子接近的。我们观察到，当将NRS放置在石墨表面上方6Å时，甲烷被阻塞，而CO $ _2 $分子可以扩散并收集在NRS和石墨表面之间。因此，CO $ _2 $的选择性非常高。我们还观察到，CO $ _2 $的初始吸附率远高于$ _4 $。总体而言，我们表明可以通过控制NRS和NRS-Graphite分离之间的间隙来优化滤波器。
We study numerically the adsorption of a mixture of CO$_2$ and CH$_4$ on a graphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and parallel to the graphite surface, at a variable distance ranging from 6 Å to 14 Å. We show that the NRs-graphite substrate acts as an effective filter for CO$_2$. Our study is based on Molecular Dynamics (MD) simulations. Methane is considered a spherical molecule, and carbon dioxide is represented as a linear rigid body. Graphite is modeled as a continuous material, while the NRs are approached atomistically. We observe that when the NRs are placed 6 Å above the graphite surface, methane is blocked out, while CO$_2$ molecules can diffuse and be collected in between the NRs and the graphite surface. Consequently, the selectivity of CO$_2$ is extremely high. We also observe that the initial rate of adsorption of CO$_2$ is much higher than CH$_4$. Overall we show that the filter can be optimized by controlling the gap between NRs and the NRs-graphite separation.
