Furmaniak Sylwester, Terzyk Artur P, Gauden Piotr A, Włoch Jerzy, Kowalczyk Piotr, Werengowska-Ciećwierz Karolina, Wiśniewski Marek, Harris Peter J F
Faculty of Chemistry, Physicochemistry of Carbon Materials Research Group, Nicolaus Copernicus University in Toruń, Gagarin St. 7, 87-100 Toruń, Poland.
J Phys Condens Matter. 2016 Jan 13;28(1):015002. doi: 10.1088/0953-8984/28/1/015002. Epub 2015 Nov 16.
We have performed systematic Monte Carlo studies on the influence of shifting the walls in slit-like systems constructed from folded graphene sheets on their adsorption properties. Specifically, we have analysed the effect on the mechanism of argon adsorption (T = 87 K) and on adsorption and separation of three binary gas mixtures: CO2/N2, CO2/CH4 and CH4/N2 (T = 298 K). The effects of the changes in interlayer distance were also determined. We show that folding of the walls significantly improves the adsorption and separation properties in comparison to ideal slit-like systems. Moreover, we demonstrate that mutual shift of sheets (for small interlayer distances) causes the appearance of small pores between opposite bulges. This causes an increase in vapour adsorption at low pressures. Due to overlapping of interactions with opposite walls causing an increase in adsorption energy, the mutual shift of sheets is also connected with the rise in efficiency of mixture separation. The effects connected with sheet orientation vanish as the interlayer distance increases.
我们对由折叠石墨烯片构建的狭缝状系统中壁的移动对其吸附特性的影响进行了系统的蒙特卡罗研究。具体而言，我们分析了对氩吸附机制（T = 87 K）以及对三种二元气体混合物CO₂/N₂、CO₂/CH₄和CH₄/N₂（T = 298 K）的吸附和分离的影响。还确定了层间距离变化的影响。我们表明，与理想的狭缝状系统相比，壁的折叠显著改善了吸附和分离性能。此外，我们证明了片层的相互移动（对于较小的层间距离）会在相对的凸起之间产生小孔。这导致低压下蒸汽吸附增加。由于与相对壁的相互作用重叠导致吸附能增加，片层的相互移动也与混合物分离效率的提高有关。随着层间距离增加，与片层取向相关的影响消失。
